Information card for entry 1508309

Structure parameters

• Formula: C18 H13 Br N2 O
• Calculated formula: C18 H13 Br N2 O
• SMILES: Brc1ccc([C@H]2Nc3ccccc3C(=O)n3cccc23)cc1
• Title of publication: Iridium catalyzed asymmetric hydrogenation of cyclic imines of benzodiazepinones and benzodiazepines.
• Authors of publication: Gao, Kai; Wu, Bo; Yu, Chang-Bin; Chen, Qing-An; Ye, Zhi-Shi; Zhou, Yong-Gui
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3890 - 3893
• a: 4.6748 ± 0.0005 Å
• b: 14.5081 ± 0.0017 Å
• c: 24.325 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1649.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No