Information card for entry 2224062

Structure parameters

• Chemical name: 3-Benzyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>- pyrrolo[3,4-<i>b</i>]quinoline
• Formula: C31 H30 N2 O2 S
• Calculated formula: C31 H30 N2 O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](c3ccccc3N[C@H]2[C@@H]1Cc1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](c3ccccc3N[C@@H]2[C@H]1Cc1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: 3-Benzyl-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: 11
• Pages of publication: o2923
• a: 10.9521 ± 0.0003 Å
• b: 11.2563 ± 0.0003 Å
• c: 12.5132 ± 0.0003 Å
• α: 100.93 ± 0.002°
• β: 108.577 ± 0.001°
• γ: 114.539 ± 0.001°
• Cell volume: 1234 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes