Information card for entry 7154502

Structure parameters

• Formula: C19 H18 N2 O2
• Calculated formula: C19 H18 N2 O2
• SMILES: O=C1N([C@@H](CCc2ccccc12)C#N)[C@@H](CO)c1ccccc1
• Title of publication: Asymmetric synthesis of 3-substituted tetrahydro-2-benzazepines.
• Authors of publication: Quick, Matthias P.; Fröhlich, Roland; Schepmann, Dirk; Wünsch, Bernhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7265 - 7281
• a: 7.9192 ± 0.0002 Å
• b: 14.304 ± 0.0009 Å
• c: 14.6004 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1653.88 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0431
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No