Information card for entry 4505836

Structure parameters

• Chemical name: (R)-N-(2-Chlorobenzoyl)-?-methylbenzylamine, (R)-1b
• Formula: C15 H14 Cl N O
• Calculated formula: C15 H14 Cl N O
• SMILES: Clc1c(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: 5.1082 ± 0.0008 Å
• b: 16.161 ± 0.003 Å
• c: 32.365 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2671.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1994
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No