Information card for entry 4024457

Structure parameters

• Formula: C24 H21 N O2
• Calculated formula: C24 H21 N O2
• SMILES: O=C1N2[C@H](c3ccccc3)CO[C@@]2(c2ccccc2)Cc2ccccc2C1
• 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: 6.5451 ± 0.0001 Å
• b: 16.7464 ± 0.0001 Å
• c: 16.8568 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.62 ± 0.03 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: 0.034
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No