Information card for entry 4505839

Structure parameters

• Chemical name: (±)-N-(2-Bromobenzoyl)-?-methylbenzylamine, (±)-2
• Formula: C15 H14 Br N O
• Calculated formula: C15 H14 Br N O
• SMILES: Brc1c(C(=O)NC(c2ccccc2)C)cccc1
• 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: 9.4207 ± 0.0007 Å
• b: 16.3613 ± 0.0013 Å
• c: 18.3476 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2828 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2033
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No