Information card for entry 2222594

Structure parameters

• Chemical name: Methyl 4-(4-methoxyphenyl)-1,2,3,3a,4,4a,5,12c- octahydrobenzo[<i>f</i>]chromeno[3,4-<i>b</i>]pyrrolizine-4a-carboxylate
• Formula: C27 H27 N O4
• Calculated formula: C27 H27 N O4
• SMILES: [C@H]12c3c4ccccc4ccc3OC[C@]1([C@H]([C@H]1CCCN21)c1ccc(cc1)OC)C(=O)OC.[C@@H]12c3c4ccccc4ccc3OC[C@@]1([C@@H]([C@@H]1CCCN21)c1ccc(cc1)OC)C(=O)OC
• Title of publication: Methyl 4-(4-methoxyphenyl)-1,2,3,3a,4,4a,5,12c-octahydrobenzo[<i>f</i>]chromeno[3,4-<i>b</i>]pyrrolizine-4a-carboxylate
• Authors of publication: Nirmala, S.; Kamala, E. Theboral Sugi; Sudha, L.; Kathiravan, S.; Raghunathan, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1938
• a: 8.7484 ± 0.0004 Å
• b: 11.4284 ± 0.0005 Å
• c: 11.4444 ± 0.0006 Å
• α: 104.127 ± 0.002°
• β: 91.824 ± 0.003°
• γ: 101.555 ± 0.002°
• Cell volume: 1083.19 ± 0.09 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: 0.0743
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes