Information card for entry 4025448

Structure parameters

• Formula: C18 H17 N O
• Calculated formula: C18 H17 N O
• SMILES: O=C1N(C(=Cc2c(C1)cccc2)c1ccc(cc1)C)C
• Title of publication: Regioselective Synthesis of 3-Benzazepinones and Unexpected 5-Bromo-3-benzazepinones
• Authors of publication: Lei Zhang; Deju Ye; Yu Zhou; Guannan Liu; Enguang Feng; Hualiang Jiang; Hong Liu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3671 - 3677
• a: 7.5286 ± 0.0007 Å
• b: 14.7366 ± 0.0014 Å
• c: 25.678 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2848.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No