Information card for entry 2224237

Structure parameters

• Chemical name: 3-Benzyl-7-bromo-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 Br N2 O2 S
• Calculated formula: C31 H29 Br N2 O2 S
• SMILES: Brc1cc2[C@@H]([C@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@H]([C@@H]3Nc2cc1)Cc1ccccc1)c1ccccc1.Brc1cc2[C@H]([C@@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@@H]([C@H]3Nc2cc1)Cc1ccccc1)c1ccccc1
• Title of publication: 3-Benzyl-7-bromo-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: o3001 - o3002
• a: 8.8992 ± 0.0002 Å
• b: 27.5824 ± 0.0005 Å
• c: 13.3668 ± 0.0002 Å
• α: 90°
• β: 127.19 ± 0.001°
• γ: 90°
• Cell volume: 2613.79 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes