Information card for entry 1544477

Structure parameters

• Formula: C22 H17 N O2
• Calculated formula: C22 H17 N O2
• SMILES: O=C1c2c(C[C@H](N=C1c1ccccc1O)c1ccccc1)cccc2
• 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: 9.2696 ± 0.0005 Å
• b: 12.0477 ± 0.0006 Å
• c: 15.0296 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1678.47 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 4
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No