Information card for entry 7151857

Structure parameters

• Chemical name: (1RS,2RS,3SR,13bRS)-3-Phenyl-2,3,9,13b-tetrahydro-1H- dibenzo[c,f]pyrrolo[1,2-a]azepine-1,2-dicarbonitrile
• Formula: C25 H19 N3
• Calculated formula: C25 H19 N3
• SMILES: N#C[C@H]1[C@@H]([C@@H](N2c3ccccc3Cc3ccccc3[C@H]12)c1ccccc1)C#N
• 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: 12.6196 ± 0.0002 Å
• b: 5.8517 ± 0.0001 Å
• c: 12.6336 ± 0.0002 Å
• α: 90°
• β: 99.29 ± 0.01°
• γ: 90°
• Cell volume: 920.71 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No