Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes
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1 Supplementary information Synthesis, Crystal Structure and Supramolecular Understanding of 1,3,5-Tris(1-phenyl-1H-pyrazol-5- yl)benzenes Marcos A. P. Martins 1 *, Alexandre R. Meyer 1, Paulo R. S. Salbego 1, Daniel M. dos Santos 1, Guilherme A. de Moraes 2, Helio G. Bonacorso 1, Nilo Zanatta 1, Manfredo Hörner 2 1 Núcleo de Química de Heterociclos (NUQUIMHE), Department of Chemistry, Federal University of Santa Maria (UFSM), , Santa Maria, RS, Brazil 2 Núcleo de Investigação de Triazenos e Complexos (NITRICO), Department of Chemistry, Federal University of Santa Maria (UFSM), , Santa Maria, RS, Brazil * Correspondence: marcos.nuquimhe@gmail.com Tel.: +55 (55) Figure S1. 1D arrangement for compound 9b.
2 (a) (b) (c) Figure S2. BCPs for the dimers involved in the 1D arrangement for compounds 5 (a), 7 (b), and 9b (c, d). (d)
3 Table S1. Data collection and structure refinement for structures 5, 7 and 9b. Compound (5) (7) (9b) Crystal data Chemical formula C33 H24 N6 C33 H18 Cl6 N6 C33 H21 Br3 N6 CCDC number Mr Crystal system, space group Monoclinic, P 21/n Monoclinic, P 21/n Temperature (K) a, b, c (Å) 8.811(7), 31.67(2), 9.691(9) (2), (2), (2) α, β, γ ( ) 90, 97.85, 90 90, (10), 90 Triclinic, P1 V (Å 3 ) 2679(4) (12) (8) Z F(000) Dx (Mg m 3 ) Radiation type Mo Kα Mo Kα Mo Kα µ (mm 1 ) Crystal size (mm) Data collection x x (3), (3), (5) (10), (2), (10) x x x x Diffractometer X8 APEX II X8 APEX II X8 APEX II Absorption correction (Coppens et al., 1965) Gaussian Gaussian Gaussian Tmin, Tmax 0.980, , , Reflections collected, unique 44903, , , 6708 Rint θmax ( ) Refinement R[F 2 > 2σ(F 2 )], wr(f 2 ), S 0.061, 0.110, , 0.249, , 0.087, 1.02 N. of reflections N. of parameters Δρmax, Δρmin (e Å 3 ) 0.173, ª, , a Highest peak: 2,536 (e Å -3 ) at , , [0.761 Å from H16C].
4 Table S2. QTAIM data of intramolecular interactions of compounds 5, 7, and 9b. ρ Comp. Interaction 2 ρ G (a.u.) (a.u.) (a.u.) CHB πph CHB πph CHB πbz V (a.u) BPL (Å) ε 7 9b CHA ClC ClB πpha ClA πphc ClC πphb CHB πphc BrC πpha CHB πphc BrA πphb
5 Table S3. Geometric data of intramolecular interactions of compounds 5, 7, and 9b. Comp. Molecular Structure Intramolecular Interaction Atom-atom distance (Å) Interaction angle ( ) Atomcentroid distance (Å) I CHB πph III I II II CHB πph III CHB πbz I CHA ClC IV I II II ClB πpha III ClA πphc III IV ClC πphb III I BrC πpha b IV I II II BrA πphb III CHB πphc IV CHB πphc
6 Table S4. QTAIM data of intermolecular interactions for the dimers involved in the 1D arrangement for compounds 5 (a), 7 (b), and 9b (c, d). ρ 2ρ K V G Comp. Interaction ε (au) (a.u.) (a.u.) (a.u.) (a.u.) 5 7 9b (dimer 1) 9b (dimer 2) C13C-H13C H4C-C4C C14C-H14C H13A-C13A C4A-H4A H13A-C13A C15B-H15B C3B-H3B C3A-H3A H14A-C14A C14C-H14C C51B(π) C15C-H15C H4B-C4B Total C4A-H4A Cl2C C3A-H3A Cl2A Cl2B C51A(πBz) Total C14C-H14C N2B C14C-H14C N2B C15B-H15B N2B C15B-H15B N2B C15C-H15C C12B C16B C16B C15C-H15C C12B Total C13A-H13A Br3C C13A-H13A Br3C C14A-H14A Br3C C14A-H14A Br3C Total BPL (Å)
7 Figure S3. 1 H NMR spectrum of 1,3,5-tris(1-phenyl-1H-pyrazol-5-yl)benzene 5. Figure S4. 13 C NMR spectrum of 1,3,5-tris(1-phenyl-1H-pyrazol-5-yl)benzene 5.
8 Figure S5. 1 H NMR spectrum of 1,3,5-tris(1-(2,4-difluorophenyl)-1H-pyrazol-5-yl)benzene 6. Figure S6. 13 C NMR spectrum of 1,3,5-tris(1-(2,4-difluorophenyl)-1H-pyrazol-5-yl)benzene 6.
9 Figure S7. 1 H NMR spectrum of 1,3,5-tris(1-(2,4-dichlorophenyl)-1H-pyrazol-5-yl)benzene 7. Figure S8. 13 C NMR spectrum of 1,3,5-tris(1-(2,4-dichlorophenyl)-1H-pyrazol-5-yl)benzene 7.
10 Figure S9. 1 H NMR spectrum of 1,3,5-tris(4-chloro-1-phenyl-1H-pyrazol-5-yl)benzene 9a. Figure S C NMR spectrum of 1,3,5-tris(4-chloro-1-phenyl-1H-pyrazol-5-yl)benzene 9a.
11 Figure S11. 1 H NMR spectrum of 1,3,5-tris(4-bromo-1-phenyl-1H-pyrazol-5-yl)benzene 9b. Figure S C NMR spectrum of 1,3,5-tris(4-bromo-1-phenyl-1H-pyrazol-5-yl)benzene 9b.
12 Figure S13. 1 H NMR spectrum of 1,3,5-tris(4-iodo-1-phenyl-1H-pyrazol-5-yl)benzene 9c. Figure S C NMR spectrum of 1,3,5-tris(4-iodo-1-phenyl-1H-pyrazol-5-yl)benzene 9c.
13 Figure S15. 1 H NMR spectrum of 1,3,5-tris(4-chloro-1-(2,4-difluorophenyl)-1H-pyrazol-5- yl)benzene 10a. Figure S C NMR spectrum of 1,3,5-tris(4-chloro-1-(2,4-difluorophenyl)-1H-pyrazol-5- yl)benzene 10a.
14 Figure S17. 1 H NMR spectrum of 1,3,5-tris(4-bromo-1-(2,4-difluorophenyl)-1H-pyrazol-5- yl)benzene 10b. Figure S C NMR spectrum of 1,3,5-tris(4-bromo-1-(2,4-difluorophenyl)-1H-pyrazol-5- yl)benzene 10b.
15 Figure S19. 1 H NMR spectrum of 1,3,5-tris(4-iodo-1-(2,4-difluorophenyl)-1H-pyrazol-5- yl)benzene 10c. Figure S C NMR spectrum of 1,3,5-tris(4-iodo-1-(2,4-difluorophenyl)-1H-pyrazol-5- yl)benzene 10c.
16 Figure S21. 1 H NMR spectrum of 1,3,5-tris(4-chloro-1-(2,4-dichlorophenyl)-1H-pyrazol-5- yl)benzene 11a. Figure S C NMR spectrum of 1,3,5-tris(4-chloro-1-(2,4-dichlorophenyl)-1H-pyrazol-5- yl)benzene 11a.
17 Figure S23. 1 H NMR spectrum of 1,3,5-tris(4-Bromo-1-(2,4-dichlorophenyl)-1H-pyrazol-5- yl)benzene 11b. Figure S C NMR spectrum of 1,3,5-tris(4-Bromo-1-(2,4-dichlorophenyl)-1H-pyrazol-5- yl)benzene 11b.
18 Figure S25. 1 H NMR spectrum of 1,3,5-tris(4-iodo-1-(2,4-dichlorophenyl)-1H-pyrazol-5- yl)benzene 11c. Figure S C NMR spectrum of 1,3,5-tris(4-iodo-1-(2,4-dichlorophenyl)-1H-pyrazol-5- yl)benzene 11c.
19 Figure S27. LCMS spectra NMR spectrum of 1,3,5-tris(1-phenyl-1H-pyrazol-5-yl)benzene 5. Figure S28. LCMS spectra of 1,3,5-tris(1-(2,4-difluorophenyl)-1H-pyrazol-5-yl)benzene 6. Figure S29. LCMS spectra of 1,3,5-tris(1-(2,4-dichlorophenyl)-1H-pyrazol-5-yl)benzene 7.
20 Figure S30. LCMS spectra of 1,3,5-tris(4-chloro-1-phenyl-1H-pyrazol-5-yl)benzene 9a. Figure S31. LCMS spectra of 1,3,5-tris(4-bromo-1-phenyl-1H-pyrazol-5-yl)benzene 9b. Figure S32. LCMS spectra of 1,3,5-tris(4-iodo-1-phenyl-1H-pyrazol-5-yl)benzene 9c.
21 Figure S33. LCMS spectra of 1,3,5-tris(4-chloro-1-(2,4-difluorophenyl)-1H-pyrazol-5-yl)benzene 10a. Figure S34. LCMS spectra of 1,3,5-tris(4-bromo-1-(2,4-difluorophenyl)-1H-pyrazol-5-yl)benzene 10b. Figure S35. LCMS spectra of 1,3,5-tris(4-iodo-1-(2,4-difluorophenyl)-1H-pyrazol-5-yl)benzene 10c.
22 Figure S36. LCMS spectra of 1,3,5-tris(4-chloro-1-(2,4-dichlorophenyl)-1H-pyrazol-5-yl)benzene 11a. Figure S37. LCMS spectra of 1,3,5-tris(4-Bromo-1-(2,4-dichlorophenyl)-1H-pyrazol-5-yl)benzene 11b. Figure S38. LCMS spectra of 1,3,5-tris(4-iodo-1-(2,4-dichlorophenyl)-1H-pyrazol-5-yl)benzene 11c.
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