Information card for entry 4505294

Structure parameters

• Chemical name: (R)-N-(4-Methylbenzoyl)-a-methylbenzylamine/(S)-N-(4-Nitrobenzoyl)-a- methylbenzylamine
• Formula: C31 H31 N3 O4
• Calculated formula: C31 H31 N3 O4
• SMILES: O=C(N[C@@H](C)c1ccccc1)c1ccc(N(=O)=O)cc1.O=C(N[C@H](C)c1ccccc1)c1ccc(cc1)C
• 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: 9.4413 ± 0.0009 Å
• b: 5.9721 ± 0.0007 Å
• c: 23.394 ± 0.003 Å
• α: 90°
• β: 93.67 ± 0.009°
• γ: 90°
• Cell volume: 1316.4 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0823
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No