Information card for entry 7119929

Structure parameters

• Chemical name: (S)-N-(2-Methoxybenzoyl)methylbenzylamine
• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: O=C(N[C@H](c1ccccc1)C)c1c(OC)cccc1
• Title of publication: Mapping the structural boundaries of quasiracemate fractional crystallization using 2-substituted diarylamides.
• Authors of publication: Tinsley, Ian C.; Spaniol, Jacqueline M.; Wheeler, Kraig A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 33
• Pages of publication: 4601 - 4604
• a: 5.8757 ± 0.001 Å
• b: 14.464 ± 0.002 Å
• c: 15.887 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1350.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No