Information card for entry 1544476

Structure parameters

• Formula: C29 H20 Br N O2
• Calculated formula: C29 H20 Br N O2
• SMILES: Brc1ccc(C(=O)N2c3c4c(oc3c3ccccc3C[C@H]2c2ccccc2)cccc4)cc1
• Title of publication: A Hydrogenation/Oxidative Fragmentation Cascade for Synthesis of Chiral 4,5-Dihydro-1H-benzo[d]azepin-1-ones.
• Authors of publication: Shen, Hong-Qiang; Gao, Xiang; Liu, Cong; Hu, Shu-Bo; Zhou, Yong-Gui
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5920 - 5923
• a: 9.7525 ± 0.0012 Å
• b: 12.6566 ± 0.0016 Å
• c: 18.224 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2249.5 ± 0.5 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: 0.0633
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No