Information card for entry 2225540

Structure parameters

• Chemical name: Methyl 4-(4-chlorophenyl)-1,2,3,3a,4,4a,5,12c- octahydrobenzo[<i>f</i>]chromeno[3,4-<i>b</i>]pyrrolizine-4a-carboxylate
• Formula: C26 H24 Cl N O3
• Calculated formula: C26 H24 Cl N O3
• SMILES: COC(=O)[C@]12COc3c([C@@H]2N2[C@H]([C@@H]1c1ccc(cc1)Cl)CCC2)c1ccccc1cc3.COC(=O)[C@@]12COc3c([C@H]2N2[C@@H]([C@H]1c1ccc(cc1)Cl)CCC2)c1ccccc1cc3
• Title of publication: Methyl 4-(4-chlorophenyl)-1,2,3,3a,4,4a,5,12c-octahydrobenzo[<i>f</i>]chromeno[3,4-<i>b</i>]pyrrolizine-4a-carboxylate
• Authors of publication: Gunasekaran, B.; Kathiravan, S.; Raghunathan, R.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o810 - o811
• a: 22.3214 ± 0.0009 Å
• b: 10.8122 ± 0.0005 Å
• c: 18.5008 ± 0.0008 Å
• α: 90°
• β: 102.756 ± 0.003°
• γ: 90°
• Cell volume: 4354.8 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1235
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes