Information card for entry 2226612

Structure parameters

• Chemical name: (7<i>E</i>)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl- 3,3a,4,5,6,7-hexahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine
• Formula: C32 H27 Cl2 N3
• Calculated formula: C32 H27 Cl2 N3
• SMILES: [C@@H]1([C@@H]2CN(CC(=C\c3c(cccc3)Cl)/C2=NN1c1ccccc1)Cc1ccccc1)c1c(cccc1)Cl.[C@H]1([C@H]2CN(CC(=C\c3c(cccc3)Cl)/C2=NN1c1ccccc1)Cc1ccccc1)c1c(cccc1)Cl
• Title of publication: (7<i>E</i>)-5-Benzyl-7-(2-chlorobenzylidene)-3-(2-chlorophenyl)-2-phenyl-3,3a,4,5,6,7-hexahydro-2<i>H</i>-pyrazolo[4,3-<i>c</i>]pyridine
• Authors of publication: Karthikeyan, N. S.; Mahesh, B. Uma; Sathiyanarayanan, K.; Raghavaiah, P.; Rathore, R. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1734
• a: 13.7117 ± 0.0007 Å
• b: 15.4451 ± 0.0006 Å
• c: 13.6896 ± 0.0009 Å
• α: 90°
• β: 113.135 ± 0.007°
• γ: 90°
• Cell volume: 2666 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes