Information card for entry 4505292

Structure parameters

• Chemical name: (S)-N-(4-Nitrobenzoyl)-a-methylbenzylamine
• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: O=C(N[C@@H](C)c1ccccc1)c1ccc(N(=O)=O)cc1
• Title of publication: Structural Studies of Enantiomers, Racemates, and Quasiracemates: N-(4-Methylbenzoyl)methylbenzylamine andN-(4-Nitrobenzoyl)methylbenzylamine
• Authors of publication: Hendi, Mukta S.; Hooter, Paul; Davis, Raymond E.; Lynch, Vincent M.; Wheeler, Kraig A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 95
• a: 8.5535 ± 0.001 Å
• b: 9.89 ± 0.0007 Å
• c: 33.038 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2794.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1188
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No