Information card for entry 7151855

Structure parameters

• Chemical name: Dimethyl (1RS,2RS,3RS,13bRS)-3-phenyl-2,3,9,13b-tetrahydro-1H -dibenzo[c,f]pyrrolo[1,2-a]azepine-1,2-dicarboxylate
• Formula: C27 H25 N O4
• Calculated formula: C27 H25 N O4
• SMILES: O(C(=O)[C@H]1[C@@H]([C@@H](N2c3ccccc3Cc3ccccc3[C@H]12)c1ccccc1)C(=O)OC)C.O(C(=O)[C@@H]1[C@H]([C@H](N2c3ccccc3Cc3ccccc3[C@@H]12)c1ccccc1)C(=O)OC)C
• Title of publication: An efficient approach to azirino and pyrrolo-fused dibenzazepines. Conformations of substituted dibenzo[c,f]pyrrolo[1,2-a]azepines.
• Authors of publication: Khlebnikov, Alexander F.; Novikov, Mikhail S.; Golovkina, Maria V.; Petrovskii, Petr P.; Konev, Alexander S.; Yufit, Dmitry S.; Stoeckli-Evans, Helen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3886 - 3895
• a: 10.071 ± 0.0002 Å
• b: 25.9843 ± 0.0005 Å
• c: 17.0032 ± 0.0003 Å
• α: 90°
• β: 104.46 ± 0.01°
• γ: 90°
• Cell volume: 4308.6 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0965
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No