Information card for entry 2222615

Structure parameters

• Chemical name: Methyl 1-methyl-3-<i>p</i>-tolyl-1,2,3,3a,4,11c- hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-carboxylate
• Formula: C25 H25 N O3
• Calculated formula: C25 H25 N O3
• SMILES: [C@H]12c3c4ccccc4ccc3OC[C@]1([C@H](CN2C)c1ccc(cc1)C)C(=O)OC.[C@@H]12c3c4ccccc4ccc3OC[C@@]1([C@@H](CN2C)c1ccc(cc1)C)C(=O)OC
• Title of publication: Methyl 1-methyl-3-<i>p</i>-tolyl-1,2,3,3a,4,11c-hexahydrobenzo[<i>f</i>]chromeno[4,3-<i>b</i>]pyrrole-3a-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: o1811
• a: 12.9899 ± 0.0006 Å
• b: 7.6751 ± 0.0003 Å
• c: 20.5073 ± 0.0009 Å
• α: 90°
• β: 96.881 ± 0.002°
• γ: 90°
• Cell volume: 2029.83 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes