Information card for entry 7151854

Structure parameters

• Formula: C21 H16 Cl N
• Calculated formula: C21 H16 Cl N
• SMILES: Clc1ccc([C@H]2N3[C@@H]2c2c(Cc4c3cccc4)cccc2)cc1.Clc1ccc([C@@H]2N3[C@H]2c2c(Cc4c3cccc4)cccc2)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: 11.5596 ± 0.0006 Å
• b: 9.9041 ± 0.0005 Å
• c: 13.9757 ± 0.0007 Å
• α: 90°
• β: 91.254 ± 0.004°
• γ: 90°
• Cell volume: 1599.66 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No