Information card for entry 4505838

Structure parameters

• Chemical name: (S)-N-(2-Bromobenzoyl)-?-methylbenzylamine, (S)-2
• Formula: C15 H14 Br N O
• Calculated formula: C15 H14 Br N O
• SMILES: 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: 8.439 ± 0.0008 Å
• b: 9.5812 ± 0.0012 Å
• c: 17.171 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1388.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1194
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No