Information card for entry 4505840

Structure parameters

• Chemical name: (R)-N-(2-Chlorobenzoyl)-?-methylbenzylamine/(S)-N-(2-Bromobenzoyl)-?-methylbenzylamine, 3
• Formula: C30 H28 Br Cl N2 O2
• Calculated formula: C30 H28 Br Cl N2 O2
• SMILES: Clc1c(cccc1)C(=O)N[C@H](C)c1ccccc1.Brc1c(cccc1)C(=O)N[C@@H](C)c1ccccc1
• Title of publication: Structural Studies of Enantiomers, Racemates, and Quasiracemates. N-(2-Chlorobenzoyl)methylbenzylamine and N-(2-Bromobenzoyl)methylbenzylamine
• Authors of publication: Fomulu, Shella L.; Hendi, Mukta S.; Davis, Raymond E.; Wheeler, Kraig A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 645
• a: 8.779 ± 0.0008 Å
• b: 17.6991 ± 0.0018 Å
• c: 9.4652 ± 0.0009 Å
• α: 90°
• β: 108.391 ± 0.008°
• γ: 90°
• Cell volume: 1395.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No