Information card for entry 2228993

Structure parameters

• Chemical name: Methyl 3-(4-fluorophenyl)-1-methyl-1,2,3,3a,4,9b- hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Formula: C20 H20 F N O3
• Calculated formula: C20 H20 F N O3
• SMILES: COC(=O)[C@]12COc3ccccc3[C@H]1N(C[C@H]2c1ccc(F)cc1)C.COC(=O)[C@@]12COc3ccccc3[C@@H]1N(C[C@@H]2c1ccc(F)cc1)C
• Title of publication: Methyl 3-(4-fluorophenyl)-1-methyl-1,2,3,3a,4,9b-hexahydrochromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Authors of publication: Chitra Devi, G.; Bhaskaran, Sundari; Usha, G.; Murugan, G.; Bakthadoss, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o349
• a: 10.4519 ± 0.0004 Å
• b: 20.6778 ± 0.0008 Å
• c: 7.8508 ± 0.0003 Å
• α: 90°
• β: 91.535 ± 0.002°
• γ: 90°
• Cell volume: 1696.12 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes