Information card for entry 7151858

Structure parameters

• Chemical name: (3aRS,3bRS,14SR,14aSR)-14-(4-Chlorophenyl)-2-phenyl-3b,8,14,14a- tetrahydro-dibenzo[c,f]pyrrolo[3',4':3,4]pyrrolo[1,2-a]azepine- 1,3(2H,3aH)-dione
• Formula: C31 H23 Cl N2 O2
• Calculated formula: C31 H23 Cl N2 O2
• SMILES: Clc1ccc([C@@H]2N3[C@@H]([C@H]4C(=O)N(C(=O)[C@@H]24)c2ccccc2)c2ccccc2Cc2ccccc32)cc1.Clc1ccc([C@H]2N3[C@H]([C@@H]4C(=O)N(C(=O)[C@H]24)c2ccccc2)c2ccccc2Cc2ccccc32)cc1
• 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: 10.6905 ± 0.0002 Å
• b: 7.6706 ± 0.0001 Å
• c: 29.1159 ± 0.0004 Å
• α: 90°
• β: 90.142 ± 0.001°
• γ: 90°
• Cell volume: 2387.57 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CUKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No