Stereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines
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- Κλεισθένης Καλάρης
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1 Stereochemistry and mechanistic insight in the [2 k +2 i +2 i ] annulations of ketenes and imines Zhanhui Yang, Wei He, Baoxiang Cheng and Jiaxi Xu* State Key Laboratory of Chemical Resource Engineering, Department of Organic Chemistry, Faculty of Science, Beijing University of Chemical Technology, Beijing , P. R. China, Tel./ fax: ; e mail: jxxu@mail.buct.edu.cn Contents 1. X ray crystal structure analysis... S H and 13 C NMR spectra of the [2 k +2 i +2 i ] products.... S9 1 H and 13 C NMR spectra of the [2 k +2 i ] products... S24 4. NOE spectra of the formal [2 k +2 i +2 i ] products (600 MHz).... S28 5. Computed energies of all stationary points... S42 6. Coordinates of all stationary points... S43 S1
2 1. X ray crystal structure analysis Fig S1. X Ray crystal structure of compound 4m (50% probability) side view Fig S2. X Ray crystal structure of compound 4m (50% probability) vertical view S2
3 Table 1: Crystal data and structure refinement for 4m Identification code exp_2697 Empirical formula C 21 H 19 N 3 O Formula weight Temperature / K 97.6 Crystal system monoclinic Space group P2 1 /n a / Å, b / Å, c / Å (10), (5), (14) α/, β/, γ/ 90.00, (10), Volume / Å (2) Z 4 ρ calc / mg mm μ / mm F(000) 696 Crystal size / mm Θ range for data collection 6 to 52 Index ranges -14 h 14, -10 k 6, -12 l 21 Reflections collected 7880 Independent reflections 3223[R(int) = (inf-0.9å)] Data/restraints/parameters 3223/0/226 Goodness-of-fit on F Final R indexes [I>2σ (I) i.e. F o >4σ (F o )] R 1 = , wr 2 = Final R indexes [all data] R 1 = , wr 2 = Largest diff. peak/hole / e Å / Flack Parameters N Completeness Table 2. Fractional Atomic Coordinates ( 10 4 ) and Equivalent Isotropic Displacement Parameters (Å ) for 4m. U eq is defined as 1/3 of of the trace of the orthogonalised U IJ tensor. Atom x y z U(eq) O (10) (13) 153.2(8) 29.4(3) N (11) (14) (8) 17.1(3) N (12) (15) (9) 23.4(3) C (14) (18) (11) 21.7(4) C (14) (18) -498(1) 20.2(4) C (14) (17) (11) 20.3(4) C (14) (17) (10) 19.1(4) C (14) (18) (10) 19.1(4) C (14) (17) (10) 17.3(4) S3
4 C (15) 457.1(18) (10) 21.9(4) C (15) (18) (11) 21.4(4) C (14) (18) 326.2(11) 22.3(4) C (14) (17) (10) 17.8(4) C (17) 2846(2) (12) 29.8(4) C (15) (18) (11) 24.0(4) C (15) (18) (11) 24.4(4) C (15) (18) (12) 25.5(4) C (15) (18) (11) 23.0(4) C (17) 1195(2) (12) 29.6(4) N (13) (17) 958.4(10) 31.5(4) C (15) 2991(2) (12) 31.2(4) C (15) 317.7(18) (11) 24.2(4) C (14) (17) (10) 19.8(4) C (16) 3708(2) (12) 31.2(5) C (17) 2049(2) (12) 32.0(5) Table 3 Anisotropic Displacement Parameters (Å ) for 4m. The Anisotropic displacement factor exponent takes the form: -2π 2 [h 2 a* 2 U hka b U 12 ] Atom U 11 U 22 U 33 U 23 U 13 U 12 O 25.3(7) 29.8(7) 30.1(7) -9.0(6) 3.8(6) -2.0(5) N2 18.7(7) 16.4(7) 18.8(7) 1.6(5) 9.6(6) 0.8(5) N3 18.1(7) 26.2(7) 27.8(8) -5.0(6) 9.6(7) -2.9(6) C7 21.8(9) 21.4(8) 22.7(9) 3.0(7) 7.7(8) 3.8(7) C2 22.6(9) 19.5(8) 19.2(9) -1.1(7) 7.2(7) 1.8(7) C (9) 16.0(8) 26.6(9) 3.4(7) 14.0(8) 4.8(7) C6 22.0(9) 15.2(8) 21.6(9) -3.2(7) 9.0(7) -0.6(7) C (9) 16.7(8) 23.6(9) -1.8(7) 8.9(7) -0.9(6) C5 20.8(9) 14.7(8) 17.7(9) -4.1(6) 7.8(7) -1.6(6) C9 28.4(9) 21.0(9) 17.9(9) -1.4(7) 9.3(8) -0.2(7) C1 22.4(9) 15.2(8) 25(1) -1.9(7) 4.7(8) 1.4(7) C3 20.2(9) 22.9(9) 22.6(10) -1.8(7) 4.6(8) 2.1(7) C4 20.9(9) 14.5(8) 18.9(9) 1.9(7) 7.4(7) 1.5(6) C (10) 23.5(9) 43.1(12) 9.2(9) 24.4(10) 6.0(8) C (10) 22.5(9) 26.5(10) 0.5(7) 15.2(8) 2.0(7) C (9) 24.7(9) 32.6(11) -7.5(8) 13.3(8) -3.5(7) C (10) 18.2(8) 36.3(11) 5.3(8) 16.3(9) 5.1(7) C (9) 20.5(9) 26.1(10) -2.5(7) 7.5(8) 1.9(7) C (11) 29(1) 27.1(10) 1.2(8) 15.2(9) 6.7(8) N (9) 38.9(9) 23.3(9) 0.1(7) 7.5(7) 1.7(7) S4
5 C (9) 37.7(11) 37.2(12) -7.3(9) 9.1(9) -3.9(8) C (10) 23.1(9) 25.7(10) -2.8(7) 18.2(8) -4.8(7) C8 23.3(9) 17.8(8) 20.3(9) 2.2(7) 9.7(7) 1.0(7) C (10) 28.1(10) 45.0(12) 1.1(9) 16.2(9) -3.9(8) C (12) 29.8(10) 31.9(11) 9.7(9) 24.7(10) 12.4(9) Table 4 Bond Lengths for 4m. Atom Atom Length/ Å Atom Atom Length/Å O C (2) C6 C (2) N2 C (19) C6 C (2) N2 C (19) C5 C (2) N2 C (19) C5 C (2) N3 C (2) C9 C (2) N3 C (2) C3 N (2) N3 C (2) C21 C (2) C7 C (2) C21 C (3) C7 C (2) C18 C (2) C2 C (2) C11 C (2) C2 C (2) C11 C (2) C2 C (2) C15 C (3) C14 C (2) C19 C (3) C14 C (2) C17 C (3) C14 C (2) Table 5 Bond Angles for 4m. Atom Atom Atom Angle/ Atom Atom Atom Angle/ C13 N2 C (13) C10 C9 C (16) C13 N2 C (12) O C1 N (15) C4 N2 C (12) O C1 C (15) C1 N3 C (13) N3 C1 C (14) C1 N3 C (14) N20 C3 C (18) C17 N3 C (13) N2 C4 C (12) C6 C7 C (14) N2 C4 C (13) C1 C2 C (13) C5 C4 C (12) C3 C2 C (14) C20 C21 C (16) C3 C2 C (13) C19 C18 C (16) C18 C14 C (14) C10 C11 C (16) C18 C14 C (16) C14 C15 C (17) C15 C14 C (16) C14 C15 C (16) C5 C6 C (14) C21 C15 C (15) S5
6 C5 C6 C (15) C11 C12 C (16) C12 C6 C (15) C20 C19 C (18) N2 C13 N (12) N3 C17 C (15) N2 C13 C (14) C9 C10 C (16) N3 C13 C (13) N2 C8 C (12) C6 C5 C (15) C15 C16 C (14) C6 C5 C (14) C21 C20 C (17) C9 C5 C (15) Table 6 Torsion Angles for 4m. A B C D Angle/ N3 C17 C16 C (19) C7 C6 C5 C (14) C7 C6 C5 C4 4.1(2) C7 C6 C12 C (15) C14 C18 C19 C20 1.1(2) C14 C15 C16 C (2) C6 C7 C8 N (18) C6 C5 C9 C10-1.9(2) C6 C5 C4 N (19) C6 C5 C4 C (17) C13 N2 C4 C (15) C13 N2 C4 C (12) C13 N2 C8 C (13) C13 N3 C1 O (15) C13 N3 C1 C2-17.9(2) C13 N3 C17 C (18) C13 C14 C18 C (15) C13 C14 C15 C (14) C13 C14 C15 C16-5.1(2) C5 C6 C12 C11-1.2(2) C5 C9 C10 C11 0.0(2) C9 C5 C4 N (13) C9 C5 C4 C (17) C1 N3 C13 N2 33.2(2) C1 N3 C13 C (14) C1 N3 C17 C (16) C1 C2 C3 N20-133(3) C1 C2 C4 N (17) C1 C2 C4 C (13) S6
7 C3 C2 C1 O -32.1(2) C3 C2 C1 N (14) C3 C2 C4 N (13) C3 C2 C4 C (17) C4 N2 C13 N (16) C4 N2 C13 C (12) C4 N2 C8 C (16) C4 C2 C1 O (14) C4 C2 C1 N (19) C4 C2 C3 N20-6(3) C4 C5 C9 C (14) C21 C15 C16 C (16) C18 C14 C13 N (18) C18 C14 C13 N (13) C18 C14 C15 C21-1.1(2) C18 C14 C15 C (15) C18 C19 C20 C21-1.4(3) C15 C14 C13 N (15) C15 C14 C13 N3 10.8(2) C15 C14 C18 C19 0.1(2) C15 C21 C20 C19 0.4(3) C12 C6 C5 C9 2.5(2) C12 C6 C5 C (14) C12 C11 C10 C9 1.2(2) C17 N3 C13 N (13) C17 N3 C13 C (18) C17 N3 C1 O 7.0(2) C17 N3 C1 C (14) C10 C11 C12 C6-0.6(2) C8 N2 C13 N (17) C8 N2 C13 C (17) C8 N2 C4 C (16) C8 N2 C4 C (16) C8 C7 C6 C5-14.1(2) C8 C7 C6 C (13) C20 C21 C15 C14 0.8(2) C20 C21 C15 C (16) S7
8 Table 7 Hydrogen Atom Coordinates (Å 10 4 ) and Isotropic Displacement Parameters (Å ) for 4m. Atom x y z U(eq) H7A H7B H H H H H H H H H H17A H17B H H8A H8B H16A H16B H Experimental Single crystals of C 21 H 19 N 3 O [4m] were recrystallized from [acetone] mounted in inert oil and transferred to the cold gas stream of the diffractometer. Crystal structure determination of [4m] Crystal Data. C 21 H 19 N 3 O, M =329.39, monoclinic, a = (10) Å, b = (5) Å, c = (14) Å, β = (10), U = (2) Å 3, T = 97.6, space group P2 1 /n (no. 14), Z = 4, μ(mo Kα) = 0.084, 7880 reflections measured, 3223 unique (R int = ) which were used in all calculations. The final wr(f 2 ) was (all data). S8
9 2. 1 H and 13 C NMR spectra of the [2 k +2 i +2 i ] products. Benzyl ((rel(4bs,5s,13br) 6 oxo 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquinoli n 5 yl)methyl)carbamate (4a) S9
10 2 ((rel(4bs,5s,13br) 6 Oxo 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquino lin 5 yl)methyl)isoindoline 1,3 dione (4b) S10
11 (4b,5) cis (4b,13b) syn 5 ethoxy 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diiso quinolin 6 one (4c) S11
12 (4b,5) cis (4b,13b) syn 5 (benzyloxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a'] diisoquinolin 6 one (4e) S12
13 rel(4br,5r,13br) 5 (Phenoxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoqu inolin 6 one (4fb) S13
14 rel(4br,5s,13br) 5 (Phenoxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoqu inolin 6 one (4fa) S14
15 rel(4br,5r,13br) 5 (4 Nitrophenoxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a'] diisoquinolin 6 one (4gb) S15
16 rel(4br,5r,13bs) 5 (4 Nitrophenoxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a'] diisoquinolin 6 one (4gc) S16
17 rel(4bs,5r,13br) 5 (Phenyl) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquin olin 6 one (4h) S17
18 ethyl rel(4br,5s,13bs) 4b,5,9,13b,15,16 Hexahydro 6 oxo 6H,8H pyrimido[2,1 a:4,3 a']diisoquinolin e 5 carboxylate (4i) S18
19 rel(4br,5r,13bs) N Methyl 4b,5,9,13b,15,16 hexahydro 6 oxo 6H,8H pyrimido[2,1 a:4,3 a']diis oquinoline 5 carboxamide (4j) S19
20 rel(4br,5r,13bs) N Methyl N phenyl 4b,5,9,13b,15,16 hexahydro 6 oxo 6H,8H pyrimido[2,1 a: 4,3 a']diisoquinoline 5 carboxamide (4ka) S20
21 (4bR,5R,13bS) N methyl 6 oxo N phenyl 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquinoline 5 carboxamide (Two inseparable rotamers) Minor rotamer:4kc S21
22 (4bR,5R,13bS) N methyl 6 oxo N phenyl 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquinoline 5 carboxamide (Two inseparable rotamers) Major rotamer: 4kb S22
23 (4bR,5R,13bS) 6 oxo 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquinoline 5 carbonitrile (4m) S23
24 3. 1 H and 13 C NMR spectra of the [2 k +2 i ] products. trans 1 Ethoxy 1,4,5,9b tetrahydro 2H azeto[2,1 a]isoquinolin 2 one (5c) S24
25 trans-1-isopropoxy-1,4,5,9b-tetrahydro-2h-azeto[2,1-a]isoquinolin-2-one (5d) S25
26 trans 1 (benzyloxy) 1,4,5,9b tetrahydro 2H azeto[2,1 a]isoquinolin 2 one (5e) S26
27 trans 1 Phenoxy 1,4,5,9b tetrahydro 2H azeto[2,1 a]isoquinolin 2 one (5f) S27
28 4. NOE spectra of the formal [2 k +2 i +2 i ] products (600 MHz). Benzyl ((rel(4bs,5s,13br) 6 oxo 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquinoli n 5 yl)methyl)carbamate (4a) S28
29 2 ((rel(4bs,5s,13br) 6 Oxo 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquino lin 5 yl)methyl)isoindoline 1,3 dione (4b) S29
30 S30
31 rel(4br,5s,13br) 5 Ethoxy 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquino lin 6 one (4c) S31
32 rel(4br,5s,13br) 5 (Benzyloxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoq uinolin 6 one (4e) S32
33 rel(4br,5s,13br) 5 (Phenoxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoqu inolin 6 one (4fa) S33
34 rel(4br,5r,13br) 5 (Phenoxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoqu inolin 6 one (4fb) S34
35 rel(4br,5r,13br) 5 (4 Nitrophenoxy) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a'] diisoquinolin 6 one (4gb) S35
36 rel(4bs,5r,13br) 5 (Phenyl) 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a:4,3 a']diisoquin olin 6 one (4h) S36
37 ethyl rel(4br,5s,13bs) 4b,5,9,13b,15,16 Hexahydro 6 oxo 6H,8H pyrimido[2,1 a:4,3 a']diisoquinolin e 5 carboxylate (4i) S37
38 rel(4br,5r,13bs) N Methyl 4b,5,9,13b,15,16 hexahydro 6 oxo 6H,8H pyrimido[2,1 a:4,3 a']diis oquinoline 5 carboxamide (4j) S38
39 rel(4br,5r,13bs) N Methyl N phenyl 4b,5,9,13b,15,16 hexahydro 6 oxo 6H,8H pyrimido[2,1 a: 4,3 a']diisoquinoline 5 carboxamide (4ka) S39
40 rel(4br,5r,13bs) N Methyl 6 oxo N phenyl 4b,5,9,13b,15,16 hexahydro 6H,8H pyrimido[2,1 a: 4,3 a']diisoquinoline 5 carboxamide (Two inseparable rotamers) S40
41 rel(4br,5r,13bs) 4b,5,9,13b,15,16 Hexahydro 6 oxo 6H,8H pyrimido[2,1 a:4,3 a']diisoquinolin e 5 carbonitrile (4m) S41
42 5. Computed energies of all stationary points m06 2x gd3/ g(d,p) b3lyp gd3/6 3 1g(d) PhO(smd,CH 2 Cl 2 ) E TCGqhc G/(kcal/mol) ΔG sol /(kcal/ mol) intermediate 6f imine 1a sum of 6f and 1a exo TS2 f endo TS1 f endo 4fa exo 4fa NO 2 PhO (smd,ch 2 Cl 2 ) intermediate 6g imine 1a sum of 6g and 1a exo TS2 g endo TS1 g endo 4gc exo 4gc Ph endo (2,4) cis (4,5) cis 4 h epi endo (2,4) cis (4,5) t rans 4h S42
43 6. Coordinates of all stationary points endo product: (2,4) cis (4,5) cis 4h O N C H C C H C C H C H C C H C H N C H C C C H C H C S43
44 H C H C H H C H H C H H C H H C C C C H C H C H H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S44
45 epi endo product: (2,4) cis (4,5) trans 4h O N C C C C C C C C C N C C C C C C C C C C C C C C S45
46 C C C H H H H H H H H H H H H H H H H H H H H H H H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S46
47 Imine 1a: N C H C C C H C H C H C H C H H C H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S47
48 Intermediate 6f: C C N C O O C C C C C C C C C C C C C C H H H S48
49 H H H H H H H H H H H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S49
50 endo TS1 f: O N C H C C H C C H C H C C H C H N C H C C C S50
51 H C H C H C H C H H C H H C H O C C C C H C H C H H H H C H H imaginary frequencies: 217 cm** 1 SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S51
52 exo TS2 f: O N C H C C H C C H C H C C H C H C H N C H C S52
53 C C H C H C H C H C H H C H H C H H H O C C C C H C H C H H H imaginary frequencies: 274 cm** 1 SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S53
54 endo product (2,4) cis (4,5) cis 4fa: O N C H C C H C C H C H C C H C H N C H C C C S54
55 H C H C H C H C H H C H H C H O C C C C H C H C H H H H C H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S55
56 exo product (2,4) trans (4,5) trans 4fa: O N C H C C H C C H C H C C H C H C H N C H C S56
57 C C H C H C H C H C H H C H H C H H H O C C C C H C H C H H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S57
58 Imine 1a: N C H C C C H C H C H C H C H H C H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S58
59 6g: C C N C O O H C C C C C C C C H C C C C C C N S59
60 O O H H H H H H H H H H H H SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S60
61 endo TS1 g: O N C C C C C C C C C N C C C C C C C C C C O S61
62 C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H N O O imaginary frequencies: 267 cm** 1 SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S62
63 exo TS2 g: O N C H C C H C C H C H C C H C H C H N C H C S63
64 C C H C H C H C H C H H C H H C H H H O C C C C H C H C H H N O O imaginary frequencies: 304 cm** 1 SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S64
65 endo product (2,4) cis (4,5) cis 4gc: O N C H C C H C C H C H C C H C H N C H C C C S65
66 H C H C H C H C H H C H H C H O C C C C H C H C H H H C H H N O O SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S66
67 exo product (2,4) trans (4,5) trans 4gc: O N C H C C H C C H C H C C H C H C H N C H C S67
68 C C H C H C H C H C H H C H H C H H H O C C C C H C H C H H N O O SCF Done: hartree zero point correction: hartree quasiharmonic free energy correction: hartree S68
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