Information card for entry 2224235

Structure parameters

• Chemical name: 3-Benzyl-7-chloro-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>- pyrrolo[3,4-<i>b</i>]quinoline
• Formula: C31 H29 Cl N2 O2 S
• Calculated formula: C31 H29 Cl N2 O2 S
• SMILES: Clc1cc2[C@@H]([C@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@H]([C@@H]3Nc2cc1)Cc1ccccc1)c1ccccc1
• Title of publication: 3-Benzyl-7-chloro-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]quinoline
• Authors of publication: Chinnakali, K.; Sudha, D.; Jayagobi, M.; Raghunathan, R.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2973 - o2974
• a: 10.0106 ± 0.0001 Å
• b: 11.8612 ± 0.0001 Å
• c: 21.8256 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2591.52 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes