Information card for entry 7151856

Structure parameters

• Chemical name: (1RS,2SR,3SR,13bRS)-3-Phenyl-2,3,9,13b-tetrahydro-1H-dibenzo[c,f]pyrrolo [1,2-a]azepine-1,2-dicarbonitrile
• Formula: C25.06 H19.13 Cl0.13 N3
• Calculated formula: C25.0625 H19.125 Cl0.125 N3
• 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: 36.9379 ± 0.0014 Å
• b: 28.7704 ± 0.0011 Å
• c: 15.802 ± 0.0006 Å
• α: 90°
• β: 113.74 ± 0.01°
• γ: 90°
• Cell volume: 15372.1 ± 1.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No