Information card for entry 4024458

Structure parameters

• Formula: C24 H21 N O2
• Calculated formula: C24 H21 N O2
• SMILES: C1(/C(=O)Cc2ccccc12)=C(/N[C@H](c1ccccc1)CO)\c1ccccc1
• Title of publication: Asymmetric Synthesis of Enantiomerically Pure 2-Substituted Tetrahydro-3-benzazepines and Their Affinity to σ1 Receptors
• Authors of publication: Syed Masood Husain; Roland Fröhlich; Dirk Schepmann; Bernhard Wünsch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2788 - 2793
• a: 10.7594 ± 0.0003 Å
• b: 24.0248 ± 0.0007 Å
• c: 11.8032 ± 0.0004 Å
• α: 90°
• β: 110.127 ± 0.001°
• γ: 90°
• Cell volume: 2864.72 ± 0.15 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: 0.0375
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No