Information card for entry 4028507

Structure parameters

• Formula: C23 H19 N
• Calculated formula: C23 H19 N
• SMILES: N1=C(C(C(=Cc2c1cccc2)c1ccccc1)C)c1ccccc1
• Title of publication: NMR Spectroscopic and Computational Study of Conformational Isomerism in Substituted 2-Aryl-3H-1-benzazepines: Toward Isolable Atropisomeric Benzazepine Enantiomers
• Authors of publication: Keith Ramig; Edyta M. Greer; David J. Szalda; Sasan Karimi; Allen Ko; Laura Boulos; Jiansan Gu; Nathan Dvorkin; Hema Bhramdat; Gopal Subramaniam
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8028 - 8036
• a: 13.2591 ± 0.0004 Å
• b: 25.5247 ± 0.0007 Å
• c: 10.0154 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3389.56 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No