Information card for entry 4505291

Structure parameters

• Chemical name: (rac)-N-(4-Methylbenzoyl)-a-methylbenzylamine
• Formula: C16 H17 N O
• Calculated formula: C16 H17 N O
• SMILES: O=C(NC(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: 12.332 ± 0.001 Å
• b: 9.731 ± 0.001 Å
• c: 22.926 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2751.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No