Information card for entry 2217870

Structure parameters

• Chemical name: (3aS,9bR)-Methyl 1-methyl-3-phenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-b]pyrrole-3a-carboxylate
• Formula: C20 H21 N O3
• Calculated formula: C20 H21 N O3
• SMILES: C1[C@H]([C@]2(COc3ccccc3[C@H]2N1C)C(=O)OC)c1ccccc1.C1[C@@H]([C@@]2(COc3ccccc3[C@@H]2N1C)C(=O)OC)c1ccccc1
• Title of publication: (3a<i>S</i>,9b<i>R</i>)-Methyl 1-methyl-3-phenyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Authors of publication: Nirmala, S.; Kamala, E. Theboral Sugi; Sudha, L.; Ramesh, E.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o649
• a: 7.9557 ± 0.0004 Å
• b: 10.2575 ± 0.0007 Å
• c: 10.2993 ± 0.0008 Å
• α: 79.626 ± 0.005°
• β: 87.361 ± 0.005°
• γ: 88.744 ± 0.004°
• Cell volume: 825.79 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes