Information card for entry 2217646

Structure parameters

• Chemical name: 3-Ethyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H- pyrrolo[3,4-<i>b</i>]quinoline
• Formula: C26 H28 N2 O2 S
• Calculated formula: C26 H28 N2 O2 S
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](c3ccccc3N[C@H]2[C@@H]1CC)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@H]2[C@@H](c3ccccc3N[C@@H]2[C@H]1CC)c1ccccc1)c1ccc(cc1)C
• Title of publication: 3-Ethyl-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: D. Sudha; K. Chinnakali; M. Jayagopi; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o425 - o425
• a: 9.399 ± 0.0001 Å
• b: 10.9077 ± 0.0002 Å
• c: 12.5654 ± 0.0003 Å
• α: 64.319 ± 0.0008°
• β: 72.5291 ± 0.0008°
• γ: 76.3803 ± 0.0008°
• Cell volume: 1099.07 ± 0.04 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: 0.0564
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes