ANNEXE 2 : SPECTRES DE RÉSONANCE MAGNÉTIQUE NUCLÉAIRE
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- Ἀντιόπη Κεδίκογλου
- 6 χρόνια πριν
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1 ANNEXE 2 : SPECTRES DE RÉSONANCE MAGNÉTIQUE NUCLÉAIRE 175
2 4-Oxopentyl acetate (1-9)
3 177 4-Hydroxy-4-methylhex-5-en-1-yl acetate (1-1)
4 4-Methyl-6-(trimethylsilyl)hex-4-en-1-yl acetate (1-11) 1 H-NMR spectrum C-NMR spectrum
5 179 4-Methyl-6-(trimethylsilyl)hex-4-en-1-ol (1-12)
6 18 N-(Cyanomethyl)-N-(4-methyl-6-(trimethylsilyl)hex-4-en-1-yl)formamide (1-15)
7 181 2-(3-Methyl-3-vinylpiperidin-1-yl)acetonitrile (1-17)
8 (2S,3R)-2-Benzyl-3-hydroxy-3-(4-nitrophenyl)propanal (1-31) 1 H-NMR spectrum
9 183 (S)-3,5-Dibenzyl-6-(4-nitrophenyl)-3,6-dihydro-2H-1,3-oxazin-2-one (1-34) E+5 1E+5 1E+5 1E+5 1E+5 2E+5 2E+5 2E+5 2E+5 2E+5 2E+5 2E+5
10 184 (S)-2-((R)-Hydroxy(phenyl)methyl)cyclohexanone (1-53)
11 185 (S)-2-((R)-Phenyl(trityloxy)methyl)cyclohexanone (1-54)
12 (((R)-((R)-2-(Methoxymethylene)cyclohexyl)(phenyl)methoxy)methanetriyl)tribenzene (1-55) 1 H-NMR spectrum
13 (S)-2-((R)-(Methoxymethoxy)(phenyl)methyl)cyclohexanone (1-64) 1 H-NMR spectrum 187
14 188 (S)-2-((R)-((Methylthio)methoxy)(phenyl)methyl)cyclohexanone (1-67)
15 189 (S)-2-((R)-Phenyl((phenylthio)methoxy)methyl)cyclohexanone (1-69)
16 19 (S)-2-((R)-Phenyl((phenylsulfonyl)methoxy)methyl)cyclohexanone (1-7)
17 (+)-N,S-Dimethylsulfoximine (1-81) 1 H-NMR spectrum
18 192 (S)-2-((R)-Phenyl((triethylsilyl)oxy)methyl)cyclohexanone (1-82)
19 193 (E)-((R)-2-((R)-Phenyl((triethylsilyl)oxy)methyl)cyclohexylidene)methyl-N-methyl-Sphenylsulfoximine (1-83)
20 194 Triethyl ((3R,3aR)-3-phenyl-3,3a,4,5,6,7-hexahydroisobenzofuran-1-yl)silane (1-85)
21 195 Ethyl (3-hydroxypropyl)((trimethylsilyl)methyl)carbamate (1-15)
22 Ethyl (3-oxopropyl)((trimethylsilyl)methyl)carbamate (1-16)
23 Ethyl ((3R,4S)-5-((R)-2-benzyl-5-oxopyrrolidin-1-yl)-3-hydroxy-4-methyl-5-oxopentyl)((trimethylsilyl)methyl)carbamate (1-17)
24 Ethyl ((3R,4S)-3-hydroxy-5-(methoxy(methyl)amino)-4-methyl-5-oxopentyl) ((trimethylsilyl)methyl)carbamate (1-18) 1E+5 1E+5 1E+5 1E
25 199 Ethyl ((3R,4S)-3-hydroxy-4-methyl-5-oxopentyl)((trimethylsilyl)methyl)carbamate (1-19)
26 2 Ethyl (R)-(2-(2,2-diisopropyl-5-methyl-4H-1,3,2-dioxasilin-4-yl)ethyl)((trimethylsilyl)methyl)carbamate (1-121)
27 Allyl (3-hydroxypropyl)((trimethylsilyl)methyl)carbamate (1-15b)
28 22 Allyl (3-oxopropyl)((trimethylsilyl)methyl)carbamate (1-123)
29 23 Allyl ((3R,4S)-5-((R)-2-benzyl-5-oxopyrrolidin-1-yl)-3-hydroxy-4-methyl-5-oxopentyl) ((trimethylsilyl)methyl)carbamate (1-124) E+5 1E+5
30 Allyl ((3R,4S)-3-hydroxy-5-(methoxy(methyl)amino)-4-methyl-5-oxopentyl)((trimethylsilyl)methyl)carbamate (1-125) 1E
31 25 Allyl ((3R,4S)-3-hydroxy-4-methyl-5-oxopentyl)((trimethylsilyl)methyl)carbamate (1-126) E+5 1E
32 26 Allyl (R)-(2-(2,2-diisopropyl-5-methyl-4H-1,3,2-dioxasilin-4-yl)ethyl)((trimethylsilyl)methyl)carbamate (1-127)
33 27 (R)-N-(2-(2,2-diisopropyl-5-methyl-4H-1,3,2-dioxasilin-4-yl-)ethyl)-N-((trimethylsilyl)methyl)formamide (1-129)
34 28 Allyl ((3R,4R)-5-((R)-2-benzyl-5-oxopyrrolidin-1-yl)-3-hydroxy-4-methyl-5-oxopentyl)((trimethylsilyl)methyl)carbamate (1-133)
35 Allyl ((3R,4S)-3,5-dihydroxy-4-methylpentyl)((trimethylsilyl)methyl)carbamate (1-134) E+5 3E+5 3E+5 3E+5 3E+5 3E+5 2E+5 2E+5 2E+5 2E+5 2E+5 1E+5 1E+5 1E
36 21 Allyl ((3R,4R)-3-hydroxy-4-methyl-5-oxopentyl)((trimethylsilyl)methyl)carbamate (1-134) O N OH TMS O O
37 211 (S)-4-Benzyl-3-(hept-6-enoyl)oxazolidin-2-one (2-9)
38 212 Allyl (5-phenylpent-1-en-3-yl) carbonate (2-13)
39 213 5-Phenylpent-1-en-3-ol (2-14)
40 214 (4S)-4-Benzyl-3-(5-hydroxyhept-6-enoyl)oxazolidin-2-one (2-17)
41 215 Allyl (7-((S)-4-benzyl-2-oxooxazolidin-3-yl)-7-oxohept-1-en-3-yl)carbonate (2-18)
42 216 Allyl ((3R,4R)-7-(((allyloxy)carbonyl)oxy)-4-((S)-4-benzyl-2-oxooxazolidine-3-carbonyl)-3- hydroxynon-8-en-1-yl)((trimethylsilyl)methyl)carbamate (2-19)
43 217 Allyl ((3R,4R)-7-(((allyloxy)carbonyl)oxy)-3-hydroxy-4-(methoxy(methyl)carbamoyl)non-8-en-1- yl)((trimethylsilyl)methyl)carbamate (2-2)
44 218 Allyl ((3R,4R)-7-(((allyloxy)carbonyl)oxy)-4-formyl-3-hydroxynon-8-en-1-yl)((trimethylsilyl)methyl)carbamate (2-21)
45 219 Allyl ((3R,4S)-7-(((allyloxy)carbonyl)oxy)-3-hydroxy-4-(hydroxymethyl)non-8-en-1-yl)((trimethylsilyl)methyl)carbamate (2-22)
46 Allyl (7-hydroxyhept-1-en-3-yl) carbonate (2-24) 1 H-NMR spectrum
47 221 Allyl ((3R,4R)-7-(((allyloxy)carbonyl)oxy)-4-((S)-4-benzyl-2-oxooxazolidine-3-carbonyl)-3- ((trimethylsilyl)oxy)non-8-en-1-yl)((trimethylsilyl)methyl)carbamate (2-28)
48 222 Allyl (2-((4R)-5-(3-(((allyloxy)carbonyl)oxy)pent-4-en-1-yl)-2,2-diisopropyl-4H-1,3,2-dioxasilin-4- yl)ethyl)((trimethylsilyl)methyl)carbamate (2-3)
49 223 N-(2-((4R)-5-(3-Hydroxypent-4-en-1-yl)-2,2-diisopropyl-4H-1,3,2-dioxasilin-4-yl)ethyl)-N- ((trimethylsilyl)methyl)formamide (2-32)
50 224 (R)-N-(2-(2,2-Diisopropyl-5-(3-oxopent-4-en-1-yl)-4H-1,3,2-dioxasilin-4-yl)ethyl)-N- ((trimethylsilyl)methyl)formamide (2-33)
51 225 Allyl (cyanomethyl)(3-hydroxypropyl)carbamate (2-35)
52 226 Allyl (cyanomethyl)(3-oxopropyl)carbamate (2-36) E+5 1E+5 1E+5 1E+5 1E+5 2E+5 2E E+5 1E+5
53 227 Allyl ((3R,4R)-7-(((allyloxy)carbonyl)oxy)-4-((S)-4-benzyl-2-oxooxazolidine-3-carbonyl)-3- hydroxynon-8-en-1-yl)(cyanomethyl)carbamate (2-37)
54 228 Allyl ((3R,4R)-7-(((allyloxy)carbonyl)oxy)-4-((S)-4-benzyl-2-oxooxazolidine-3-carbonyl)-3- ((trimethylsilyl)oxy)non-8-en-1-yl)(cyanomethyl)carbamate (2-38)
55 229 Allyl ((3R,4S)-7-(((allyloxy)carbonyl)oxy)-3-hydroxy-4-(hydroxymethyl)non-8-en-1- yl)(cyanomethyl)carbamate (2-39)
56 23 Allyl ((3R,4R)-7-(((allyloxy)carbonyl)oxy)-4-formyl-3-hydroxynon-8-en-1-yl)(cyanomethyl)carbamate (2-4)
57 231 N-(Cyanomethyl)-N-(2-((4R)-5-(3-hydroxypent-4-en-1-yl)-2,2-diisopropyl-4H-1,3,2-dioxasilin-4- yl)ethyl)formamide (2-41)
58 232 N-(Cyanomethyl)-N-(2-((4R)-5-(3-hydroxypent-4-en-1-yl)-2,2-diisopropyl-4H-1,3,2-dioxasilin-4- yl)ethyl)formamide (2-42)
59 233 (R)-N-(Cyanomethyl)-N-(2-(2,2-diisopropyl-5-(3-oxopent-4-en-1-yl)-4H-1,3,2-dioxasilin-4- yl)ethyl)formamide (2-43)
60 234 (S,E)-Methyl 8-(4-benzyl-2-oxooxazolidin-3-yl)-8-oxooct-2-enoate (2-44)
61 235 Allyl ((3R,4R)-4-((S)-4-benzyl-2-oxooxazolidine-3-carbonyl)-3-hydroxynon-8-en-1- yl)(cyanomethyl)carbamate (2-48)
62 236 Allyl (cyanomethyl)((3r,4s)-3-hydroxy-4-(hydroxymethyl)non-8-en-1-yl)carbamate (2-5)
63 237 Allyl (cyanomethyl)((3r,4r)-4-formyl-3-hydroxynon-8-en-1-yl)carbamate (2-51)
64 238 (R)-Allyl (cyanomethyl)(2-(2,2-diisopropyl-5-(pent-4-en-1-yl)-4h-1,3,2-dioxasilin-4- yl)ethyl)carbamate (2-52)
65 239 Methyl (R,E)-5-(4-(2-(N-(cyanomethyl)formamido)ethyl)-2,2-diisopropyl-4H-1,3,2-dioxasilin-5- yl)pent-2-enoate (2-56) E+5 1E
66 24 Methyl (6R,6aS)-6a-formyl-6-((hydroxydiisopropylsilyl)oxy)-31,4,5,6,6a,7,8,8a-octahydrocyclopenta[h,i]indolizine-1-carboxylate (2-66)
67 241 Benzyl 2-(((allyloxy)carbonyl)(3-hydroxypropyl)amino)acetate (3-43)
68 Benzyl 2-(((allyloxy)carbonyl)(3-oxopropyl)amino)acetate (3-44) 1 H-NMR spectrum
69 243 (S)-4-Benzyl-3-(hex-5-enoyl)oxazolidin-2-one (3-46)
70 244 Methyl (6R,7R,E)-9-(((allyloxy)carbonyl)(2-(benzyloxy)-2-oxoethyl)amino)-6-((S)-4-benzyl-2- oxooxazolidine-3-carbonyl)-7-hydroxynon-2-enoate (3-48)
71 245 Methyl (6R,7R,E)-9-(((allyloxy)carbonyl)(2-(benzyloxy)-2-oxoethyl)amino)-6-((S)-4-benzyl-2- oxooxazolidine-3-carbonyl)-7-((trimethylsilyl)oxy)non-2-enoate (3-49)
72 246 Methyl (6S,7R,E)-9-(((allyloxy)carbonyl)(2-(benzyloxy)-2-oxoethyl)amino)-7-hydroxy-6- (hydroxymethyl)non-2-enoate (3-5)
73 247 Methyl (6R,7R,E)-9-(((allyloxy)carbonyl)(2-(benzyloxy)-2-oxoethyl)amino)-6-formyl-7- hydroxynon-2-enoate (3-51)
74 248 Methyl (R,E)-5-(4-(2-(((allyloxy)carbonyl)(2-(benzyloxy)-2-oxoethyl)amino)ethyl)-2,2-diisopropyl- 4H-1,3,2-dioxasilin-5-yl)pent-2-enoate (3-52)
75 249 Methyl (R,E)-5-(4-(2-(N-(2-(benzyloxy)-2-oxoethyl)formamido)ethyl)-2,2-diisopropyl-4H-1,3,2- dioxasilin-5-yl)pent-2-enoate (3-53)
76 25 (1S,31S,6R,6aS,8aR)-2-Benzyl 1-methyl 6a-formyl-6-((hydroxydiisopropylsilyl)oxy)decahydrocyclopenta[h,i]indolizine-1,2-dicarboxylate (3-54)
77 Methyl (6R,7R,E)-9-(((allyloxy)carbonyl)(cyanomethyl)amino)-6-((S)-4-benzyl-2-oxazolidi-ne-3- carbonyl)-7-hydroxynon-2-enoate (3-55)
78 Methyl (6R,7R,E)-9-(((allyloxy)carbonyl)(cyanomethyl)amino)-6-((S)-4-benzyl-2-oxazolidine-3- carbonyl)-7-((trimethylsilyl)oxy)non-2-enoate (3-56)
79 Methyl (6S,7R,E)-9-(((allyloxy)carbonyl)(cyanomethyl)amino)-7-hydroxy-6-(hydroxymethyl)non- 2-enoate (3-57)
80 254 Methyl (6R,7R,E)-9-(((allyloxy)carbonyl)(cyanomethyl)amino)-6-formyl-7-hydroxynon-2-enoate (3-58)
81 255 Methyl (E)-5-(4-(2-(((allyloxy)carbonyl)(cyanomethyl)amino)ethyl)-2,2-diisopropyl-4H-1,3,2- dioxasilin-5-yl)pent-2-enoate (3-59)
82 256 Methyl (4S,4aS,4a1S,6aR,11aR)-4-cyano-2,2-diisopropyl-4a1,5,6,6a,11,11a-hexahydro-4H,1Hcyclopenta[h,i][1,3,2]dioxasilino[4,5-g]indolizine-7-carboxylate (3-6)
83 Methyl (31S,6R,6aS,8aR)-6a-formyl-6-hydroxy-31,4,5,6,6a,7,8,8a-octahydrocyclopenta[h,i]indolizine-1-carboxylate (3-66)
84 258 Methyl (31S,6R,6aS,8aR)-6a-formyl-6-((4-nitrobenzoyl)oxy)-31,4,5,6,6a,7,8,8a-octahydrocyclopenta[h,i]indolizine-1-carboxylate (3-67) E+5 2E+5 2E+5 2E+5 3E+5 4E+5 4E+5 4E+5 5E+5 6E
85 COSY NMR for compound 3-66 : 259
86 ANNEXE 3 : COORDONNÉES DE DIFFRACTION DES RAYONS-X DU COMPOSÉ
87 ORTEP IMAGE OF 3-67: 261
88 Experimental : A clear intense orange Needle-like specimen of C2H2N2O7, approximate dimensions.5 mm x.12 mm x.4 mm, was used for the X-ray crystallographic analysis. The X-ray intensity data were measured on a Bruker Apex DUO system equipped with a Cu Kα ImuS micro focus source with MX optics (λ = Å). The total exposure time was 7.2 hours. The frames were integrated with the Bruker SAINT software package using a wide-frame algorithm. The integration of the data using a monoclinic unit cell yielded a total of 516 reflections to a maximum θ angle of 71.6 (.82 Å resolution), of which 364 were independent (average redundancy 1.666, completeness = 97.4%, Rint = 5.52%, Rsig = 8.57%) and 253 (82.57%) were greater than 2σ(F 2 ). The final cell constants of a = (8) Å, b = (4) Å, c = (1) Å, β = (3), volume = (12) Å 3, are based upon the refinement of the XYZcentroids of 7188 reflections above 2 σ(i) with 6.33 < 2θ < Data were corrected for absorption effects using the multi-scan method (SADABS). The ratio of minimum to maximum apparent transmission was.649. The calculated minimum and maximum transmission coefficients (based on crystal size) are.7159 and The structure was solved and refined using the Bruker SHELXTL Software Package, using the space group P , with Z = 2 for the formula unit, C2H2N2O7. The final anisotropic full-matrix leastsquares refinement on F 2 with 275 variables converged at R1 = 4.86%, for the observed data and wr2 = 13.65% for all data. The goodness-of-fit was.958. The largest peak in the final difference electron density synthesis was.238 e - /Å 3 and the largest hole was e - /Å 3 with an RMS deviation of.6 e - /Å 3. On the basis of the final model, the calculated density was g/cm 3 and F(), 42 e
89 Table 1. Sample and crystal data for Belanger_PB6115F1. Identification code Belanger_PB6115F1 Chemical formula C 2 H 2 N 2 O 7 Formula weight Temperature Wavelength Crystal size Crystal habit Crystal system 4.38 g/mol 173(2) K Å.5 x.12 x.4 mm clear intense orange Needle monoclinic Space group P Unit cell dimensions a = (8) Å α = 9 b = (4) Å β = (3) c = (1) Å γ = 9 Volume (12) Å3 Z 2 Density (calculated) Absorption coefficient g/cm3.895 mm 1 F()
90 Table 2. Data collection and structure refinement for Belanger_PB6115F1. Diffractometer Bruker Apex DUO ImuS micro focus source with MX Radiation source optics, Cu Kα Theta range for data collection 4.82 to 71.6 Index ranges 12<=h<=13, 6<=k<=7, 17<=l<=17 Reflections collected 516 Independent reflections 364 [R(int) =.552] Coverage of independent reflections 97.4% Absorption correction multi scan Max. and min. transmission.9566 and.7159 Structure solution technique direct methods Structure solution program SHELXS 97 (Sheldrick, 28) Refinement method Full matrix least squares on F2 Refinement program SHELXL 97 (Sheldrick, 28) Function minimized Σ w(fo2 Fc2)2 Data / restraints / parameters 364 / 1 / 275 Goodness of fit on F2.958 Final R indices 253 data; I>2σ(I) all data Weighting scheme w=1/[σ2(fo2)+(.833p)2+.p] where P=(Fo2+2Fc2)/3 Absolute structure parameter.(3) Largest diff. peak and hole.238 and.281 eå 3 R.M.S. deviation from mean.6 eå 3 R1 =.486, wr2 =.1235 R1 =.63, wr2 =
91 Table 3. Atomic coordinates and equivalent isotropic atomic displacement parameters (Å2) for Belanger_PB6115F1. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. x/a y/b z/c U(eq) C1.9744(3).298(4).86(2).274(6) C2.928(3).1742(4).7942(2).313(7) C3.1611(3).2446(5).7126(2).367(7) C4.1828(3).4889(5).7176(2).352(7) C5.72(3).6886(4).6372(2).314(6) C6.8878(3).721(4).6454(2).315(6) C7.8579(3).6245(4).7385(2).296(6) C8.7787(3).4177(4).726(2).343(7) C9.874(3).2351(4).7232(2).314(6) C1.984(3).5478(4).7866(2).284(6) C (3).2429(5).896(2).355(7) C12.893(3).831(4).573(2).343(7) C13.696(4).9454(7).5225(3).555(1) C (3).914(4).9164(2).32(6) C (3).1791(4).49(2).287(6) C16.41(3).458(4).561(2).346(7) C (3).1178(5).14(2).353(7) C (3).327(5).172(2).317(6) C (3).4644(4).122(2).356(7) C2.37(3).3895(4).373(2).327(6) N1.683(2).69(4).71653(17).31(5) N2.5234(3).489(5).2586(2).422(6) O1.1658(18).2249(3).8855(14).312(4) O2.2784(2).9239(3).87814(16).398(5) O3.8957(2).3695(4).95151(17).491(7) O4.8396(2).916(4).5148(16).468(6) O5.6919(2).8374(3).5938(16).399(5) O6.5781(2).2786(5).31228(19).567(7) O7.5214(2).648(4).2736(2).546(7) 265
92 Table 4. Bond lengths (Å) for Belanger_PB6115F1. C1 C (4) C1 C (4) C1 C (4) C1 C1 1.56(3) C2 O (4) C2 C3 1.59(5) C3 C (4) C4 N (4) C5 N (4) C5 C (4) C6 C (4) C6 C7 1.57(4) C7 C (4) C7 C (4) C8 C (4) C1 N1 1.47(4) C11 O3 1.24(4) C12 O (4) C12 O (4) C13 O (4) C14 O2 1.24(3) C14 O (3) C14 C (4) C15 C (4) C15 C (4) C16 C (5) C17 C (4) C18 C (4) C18 N (4) C19 C (5) N2 O (4) N2 O (4) 266
93 Table 5. Bond angles ( ) for Belanger_PB6115F1. C11 C1 C2 17.2(2) C11 C1 C9 16.5(2) C2 C1 C (2) C11 C1 C (2) C2 C1 C (2) C9 C1 C1 12.5(2) O1 C2 C3 19.3(2) O1 C2 C1 13.3(2) C3 C2 C (2) C2 C3 C4 19.9(2) N1 C4 C3 19.7(3) N1 C5 C (3) C5 C6 C (3) C5 C6 C7 19.3(3) C12 C6 C (3) C6 C7 C (3) C6 C7 C1 12.7(2) C8 C7 C1 15.7(2) C9 C8 C7 13.9(2) C8 C9 C1 14.2(2) N1 C1 C7 14.6(2) N1 C1 C (2) C7 C1 C1 16.5(2) O3 C11 C (3) O4 C12 O (3) O4 C12 C (3) O5 C12 C (3) O2 C14 O (3) O2 C14 C (3) O1 C14 C (2) C16 C15 C (3) C16 C15 C (2) C2 C15 C (3) C17 C16 C (3) C16 C17 C (3) C19 C18 C (3) C19 C18 N2 118.(3) C17 C18 N (3) C18 C19 C (3) C19 C2 C (3) C5 N1 C4 124.(3) C5 N1 C1 11.(3) C4 N1 C1 12.8(2) O6 N2 O (3) 267
94 Table 6. Torsion angles ( ) for Belanger_PB6115F1. C11 C1 C2 O1 49.7(3) C9 C1 C2 O (2) C1 C1 C2 O1 74.7(3) C11 C1 C2 C (3) C9 C1 C2 C3 73.9(3) C1 C1 C2 C3 43.9(4) O1 C2 C3 C4 6.9(3) C1 C2 C3 C4 54.2(4) C2 C3 C4 N1 56.7(4) N1 C5 C6 C (2) N1 C5 C6 C7 5.8(3) C5 C6 C7 C8 19.4(3) C12 C6 C7 C8 71.2(4) C5 C6 C7 C1 4.3(3) C12 C6 C7 C (3) C6 C7 C8 C9 87.3(3) C1 C7 C8 C9 24.6(3) C7 C8 C9 C1 4.4(3) C11 C1 C9 C8 77.4(3) C2 C1 C9 C (2) C1 C1 C9 C8 39.9(3) C6 C7 C1 N1 1.5(3) C8 C7 C1 N (2) C6 C7 C1 C (2) C8 C7 C1 C1.(3) C11 C1 C1 N (3) C2 C1 C1 N1 35.(4) C9 C1 C1 N1 89.3(3) C11 C1 C1 C7 89.5(3) C2 C1 C1 C (2) C9 C1 C1 C7 24.1(3) C2 C1 C11 O (3) C9 C1 C11 O3 13.(4) C1 C1 C11 O3 8.1(5) C5 C6 C12 O4 3.8(5) C7 C6 C12 O (3) C5 C6 C12 O (2) C7 C6 C12 O5 3.(4) O2 C14 C15 C16 1.3(4) O1 C14 C15 C (3) O2 C14 C15 C (3) O1 C14 C15 C2 1.6(4) C2 C15 C16 C17 1.4(4) C14 C15 C16 C (3) C15 C16 C17 C18 1.2(5) C16 C17 C18 C19.1(5) C16 C17 C18 N2 179.(3) C17 C18 C19 C2.9(5) N2 C18 C19 C2 18.(3) C18 C19 C2 C15.7(4) C16 C15 C2 C19.4(4) C14 C15 C2 C (3) C6 C5 N1 C (3) C6 C5 N1 C1 4.8(3) C3 C4 N1 C5 97.8(3) C3 C4 N1 C1 54.3(4) C7 C1 N1 C5 1.7(3) C1 C1 N1 C (3) C7 C1 N1 C (2) C1 C1 N1 C4 42.7(4) C19 C18 N2 O (3) C17 C18 N2 O6 14.5(4) C19 C18 N2 O7 13.2(4) C17 C18 N2 O (3) O2 C14 O1 C2 5.3(4) C15 C14 O1 C2 175.(2) C3 C2 O1 C (3) C1 C2 O1 C (2) O4 C12 O5 C13 2.(4) C6 C12 O5 C (3) 268
95 Table 7. Anisotropic atomic displacement parameters (Å2) for Belanger_PB6115F1. The anisotropic atomic displacement factor exponent takes the form: -2π 2 [ h 2 a* 2 U h k a* b* U12 ] U11 U22 U33 U23 U13 U12 C1.335(15).21(11).28(14).13(1).52(12).1(1) C2.4(17).248(12).285(15).43(11).14(13).5(11) C3.41(18).38(15).33(17).43(13).122(14).61(14) C4.346(16).49(14).37(16).14(12).7(13).29(13) C5.449(18).228(12).272(15).2(1).68(13).46(12) C6.444(17).21(11).312(15).17(11).14(13).11(11) C7.366(16).225(11).314(15).6(11).19(13).12(11) C8.349(16).249(11).438(18).54(12).72(13).1(12) C9.359(16).2(11).372(17).5(11).9(13).47(11) C1.395(17).195(12).272(15).32(1).8(13).18(11) C11.392(17).274(13).41(18).65(13).98(15).28(13) C12.487(19).252(12).31(16).8(12).9(14).4(12) C13.54(2).64(2).47(2).192(18).11(17).122(18) C14.322(16).267(12).333(15).36(11).15(13).16(11) C15.36(15).249(12).319(15).31(11).95(12).13(11) C16.397(17).266(13).389(17).37(12).16(14).32(12) C17.33(16).329(14).44(17).84(13).57(13).42(12) C18.289(15).342(13).331(15).15(12).76(13).25(12) C19.42(18).269(13).396(17).16(12).119(14).29(12) C2.383(16).283(13).325(15).32(11).8(12).61(12) N1.381(14).266(11).297(13).11(1).1(11).49(1) N2.366(15).52(16).46(16).45(13).71(12).1(13) O1.363(11).267(9).34(11).1(8).34(9).7(8) O2.454(13).314(1).43(13).65(1).75(1).96(1) O3.648(17).472(12).39(13).26(1).217(13).13(11) O4.564(15).513(12).342(13).125(11).113(11).42(12) O5.431(13).415(11).357(12).9(9).71(1).62(1) O6.565(16).676(17).445(15).54(13).14(13).214(14) O7.556(17).5(14).563(16).151(12).18(13).22(12) 269
96 Table 8. Hydrogen atomic coordinates and isotropic atomic displacement parameters (Å2) for Belanger_PB6115F1. x/a y/b z/c U(eq) H3A H3B H4A H4B H H8A H8B H9A H9B H H13A H13B H13C H H H H H2.8(3).9(5).796(2).26(8) H7.185(3).737(6).776(3).42(9) H1.7(3).62(5).853(2).34(9) 27
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Supporting Information. Generation Response. Physics & Chemistry of CAS, 40-1 South Beijing Road, Urumqi , China. China , USA
Supporting Information Pb 3 B 6 O 11 F 2 : A First Noncentrocentric Lead Fluoroborate with Large Second Harmonic Generation Response Hongyi Li, a Hongping Wu, a * Xin Su, a Hongwei Yu, a,b Shilie Pan,
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Supporting Information Transition-metal-free Ring Expansion Reactions of Indene-1,3-dione: Synthesis of Functionalized Benzoannulated Seven-Membered Ring Compounds Qiyi Yao, Lingkai Kong, Mengdan Wang,
Synthetic Control of Excited States in Cyclometalated Ir(III) Complexes using Ancillary Ligands
Synthetic Control of Excited States in Cyclometalated Ir(III) Complexes using Ancillary Ligands Jian Li, (a) Peter I. Djurovich, (a) Bert D. Alleyne, (a) Muhammed Yousufuddin, (a) Nam N. Ho, (a) J. Christopher
Experimental. Crystal data. C 23 H 27 ClN 2 O M r = Triclinic, P1 a = (3) Å b = (6) Å c = (7) Å = (4) = 80.
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 8-{(E)-[(4-Chlorophenyl)imino]methyl}- 1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-ol
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Supporting Information Aluminum Complexes of N 2 O 2 3 Formazanate Ligands Supported by Phosphine Oxide Donors Ryan R. Maar, Amir Rabiee Kenaree, Ruizhong Zhang, Yichen Tao, Benjamin D. Katzman, Viktor
organic papers 7,8-Dihydroxy-3-methyl-10-oxo-1H,10Hpyrano[4,3-b]chromene-9-carboxylic
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organic papers Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 7,8-Dihydroxy-3-methyl-10-oxo-1H,10Hpyrano[4,3-b]chromene-9-carboxylic acid Jian-Feng Wang, a * Yong-Jie Zhang, b
Table S1. Summary of data collections and structure refinements for crystals 1Rb-1h, 1Rb-2h, and 1Rb-4h.
Supporting Information [NH 3 CH 3 ] [In SbS 9 SH]: A novel methylamine-directed indium thioantimonate with Rb + ion-exchange property Kai-Yao Wang a,b, Mei-Ling Feng a, Jian-Rong Li a and Xiao-Ying Huang
Experimental. Crystal data. C 37 H 24 N 2 O 3 M r = Orthorhombic, P a = (1) Å b = (2) Å c = 26.
organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 1,3-Bis(naphthalen-2-ylmethyl)-1H- anthra[1,2-d]imidazole-2,6,11(3h)- trione Zahra Afrakssou, a Youssef Kandri
metal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Pentakis(2-oxo-2,3-dihydropyrimidin-1- ium) di-l 3 -chlorido-tri-l 2 -chlorido-hexachloridotricadmate(ii)
Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships. or W, and D = P or V)
Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A 3 B 3 CD 2 O 14 Family (A = Sr, Ba or Pb; B = Mg or Zn; C = Te or W, and D = P or V) Hongwei Yu, Joshua Young,
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SUPPORTING INFORMATION FOR: Trialkylstibine complexes of boron, aluminium, gallium and indium trihalides: synthesis, properties and bonding Victoria K. Greenacre, William Levason and Gillian Reid Chemistry,
Heavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative cleavage of cyclic ethers. Supporting Information
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2015 Heavier chalcogenone complexes of bismuth(iii)trihalides: Potential catalysts for acylative
2. Experimental Crystal data. C 22 H 29 F 3 O 5 S M r = Orthorhombic, P a = (10) Å b = (12) Å c = 27.
data reports ISSN 2056-9890 Crystal structure of 3b-acetoxyandrosta- 5,16-dien-17-yl trifluoromethanesulfonate Shengjun Zhou, a Huaqi Huang, b Ting Zhang, b Dangfeng Wang b and Rongbin Huang b * a Hangzhou
Enhancing the Photochemical Stability of N,C-Chelate Polyboryl Compounds: C- C Bond Formation versus C=C Bond cis, trans-isomerization
Supporting Information Enhancing the Photochemical Stability of,c-chelate Polyboryl Compounds: C- C Bond Formation versus C=C Bond cis, trans-isomerization Chul Baik, Zachary M. Hudson, Hazem Amarne, Suning
Supporting Information. Experimental section
Electronic Supplementary Material (ESI) for RSC Advances. This journal is The Royal Society of Chemistry 2014 Supporting Information Experimental section General. Proton nuclear magnetic resonance ( 1
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Supporting Information for Pyrene nucleobase conjugates: synthesis, oligonucleotide binding and confocal bioimaging studies Artur Jabłoński 1, Yannic Fritz 2, Hans-Achim Wagenknecht 2, Rafał Czerwieniec
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Supporting Information Molecular Cage Impregnated Palladium Nanoparticles: Efficient, Additive-Free Heterogeneous Catalysts for Cyanation of Aryl Halides. Bijnaneswar Mondal, Koushik Acharyya, Prodip Howlader
E-H (E = B, Si, C) Bond Activation by Tuning Structural and Electronic Properties of Phosphenium Cations
E-H (E = B, Si, C) Bond Activation by Tuning Structural and Electronic Properties of Phosphenium Cations Nemanja Đorđević, Rakesh Ganguly, Milena Petković, and Dragoslav Vidović Email: drasko.vidovic@monash.edu
L. Kaßner a, K. Nagel a, R. E. Grützner b, M. Korb c, T. Rüffer c, H. Lang c and S. Spange a
Electronic Supplementary Material (ESI) for Polymer Chemistry. This journal is The Royal Society of Chemistry 2015 Supplementary Information L. Kaßner a, K. Nagel a, R. E. Grützner b, M. Korb c, T. Rüffer
Electronic Supplementary Information:
Electronic Supplementary Information: 2 6 5 7 2 N S 3 9 6 7 5 2 S N 3 9 Scheme S. Atom numbering for thione and thiol tautomers of thioacetamide 3 0.6 0. absorbance 0.2 0.0 0.5 0.0 0.05 0.00 N 2 Ar km/mol
Direct metallation of thienopyrimidines using a mixed lithium-cadmium base and antitumor activity of functionalized derivatives
Direct metallation of thienopyrimidines using a mixed lithium-cadmium base and antitumor activity of functionalized derivatives Katia négaroff, a Frédéric Lassagne, a Ghenia Bentabed-Ababsa, a,b Ekhlass
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metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Chlorido(chlorodiphenylphosphine-jP)- (diphenylpiperidinophosphine-jp)- (g 5 -pentamethylcyclopentadienyl)-
Supporting information. An unusual bifunctional Tb-MOF for highly sensing of Ba 2+ ions and remarkable selectivities of CO 2 /N 2 and CO 2 /CH 4
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A. This journal is The Royal Society of Chemistry 2015 Supporting information An unusual bifunctional Tb-MOF for highly sensing
Multi odd-even effects on cell parameters, melting. points, and optical properties of chiral crystal solids. based on S-naproxen
Electronic Supplementary Material (ESI) for CrystEngComm. This journal is The Royal Society of Chemistry 2015 Supplementary Information Multi odd-even effects on cell parameters, melting points, and optical
College of Life Science, Dalian Nationalities University, Dalian , PR China.
Electronic Supplementary Material (ESI) for New Journal of Chemistry. This journal is The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018 Postsynthetic modification
Supporting Information Synthesis of cyclometalated 1,3,5-triphenylpyrazole palladium dimer and its activity towards cross coupling reactions
Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 215 Supporting Information Synthesis of cyclometalated 1,3,5-triphenylpyrazole palladium
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Supporting Information Montmorillonite KSF-Catalyzed One-pot, Three-component, Aza-Diels- Alder Reactions of Methylenecyclopropanes With Arylaldehydes and Aromatic Amines Li-Xiong Shao and Min Shi* General
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Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2014 Supporting Information Heteroleptic Platinum(II) NHC Complexes with a C^C*
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Supporting Information Wiley-VCH 27 69451 Weinheim, Germany Supplementary Figure 1. Synthetic results as detected by XRD (Cu-Kα). Simulation pattern of MCM-68 Relative Intensity / a.u. YNU-2P Conventional
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Supporting Information rganocatalytic Enantioselective Formal [4+2] Cycloaddition of Enones with Cyclic N-Sulfonylies and Methylene Chromene for Chiral Spirocyclic Compounds Jie Fei, Qingqing Qian, Xiaohua
metal-organic compounds
metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 {Bis[2-(diphenylphosphanyl)phenyl] ether-j 2 P,P 0 }(1,1 0 -dibenzyl-1h,1 0 H-4,4 0 - bi-1,2,3-triazole-j
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metal-organic compounds Acta Crystallographica Section E Structure Reports Online ISSN 1600-5368 Triethylammonium bis(oxalato)- oxido(triphenylphosphane)rhenate(v) Philipp Grimminger and Peter Klüfers*
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Supporting Information For A Highly Sensitive ESIPT Based Ratiometric Fluorescence Sensor for Selective Detection of Al 3+ Sanghamitra Sinha, Bijit Chowdhury and Pradyut Ghosh* Department of Inorganic