Information card for entry 2217116

Structure parameters

• Chemical name: (3a<i>R</i>,9b<i>S</i>)-3-(4-Chlorophenyl)-1-methyl-1,2,3,3a,4,9b- hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carbonitrile
• Formula: C19 H17 Cl N2 O
• Calculated formula: C19 H17 Cl N2 O
• SMILES: Clc1ccc([C@@H]2CN([C@@H]3[C@]2(COc2ccccc32)C#N)C)cc1.Clc1ccc([C@H]2CN([C@H]3[C@@]2(COc2ccccc32)C#N)C)cc1
• Title of publication: (3a<i>RS</i>,9b<i>SR</i>)-3-(4-Chlorophenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carbonitrile
• Authors of publication: S. Nirmala; E.Theboral Sugi Kamala; L. Sudha; E. Ramesh; R. Raghunathan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o73 - o73
• a: 8.8659 ± 0.0004 Å
• b: 7.6009 ± 0.0003 Å
• c: 24.2026 ± 0.001 Å
• α: 90°
• β: 97.701 ± 0.001°
• γ: 90°
• Cell volume: 1616.27 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes