Information card for entry 4505293

Structure parameters

• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: O=C(NC(C)c1ccccc1)c1ccc(N(=O)=O)cc1
• 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: 11.885 ± 0.0001 Å
• b: 5.455 ± 0.0001 Å
• c: 40.4438 ± 0.0006 Å
• α: 90°
• β: 95.367 ± 0.001°
• γ: 90°
• Cell volume: 2610.58 ± 0.07 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No