Information card for entry 7154501

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: 7.4874 ± 0.0006 Å
• b: 7.3181 ± 0.0004 Å
• c: 15.1101 ± 0.0013 Å
• α: 90°
• β: 103.139 ± 0.005°
• γ: 90°
• Cell volume: 806.26 ± 0.11 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No