Information card for entry 2216798

Structure parameters

• Chemical name: 7-Chloro-3-ethyl-9,9-dimethyl-2-tosyl-2,3,3a,4,9,9a-hexahydro- 1H-pyrrolo[3,4-b]quinoline
• Formula: C22 H27 Cl N2 O2 S
• Calculated formula: C22 H27 Cl N2 O2 S
• SMILES: Clc1cc2C([C@@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@@H]([C@H]3Nc2cc1)CC)(C)C.Clc1cc2C([C@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@H]([C@@H]3Nc2cc1)CC)(C)C
• Title of publication: 7-Chloro-3-ethyl-9,9-dimethyl-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. Jayagobi; R. Raghunathan; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4912 - o4913
• a: 11.4284 ± 0.0002 Å
• b: 13.8093 ± 0.0002 Å
• c: 14.5937 ± 0.0002 Å
• α: 109.911 ± 0.001°
• β: 98.168 ± 0.001°
• γ: 92.601 ± 0.001°
• Cell volume: 2132.6 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes