Information card for entry 7119650

Structure parameters

• Common name: 3-Methyl-2-Phenylbutyramide, Salicylic acid
• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: NC(=O)C(C(C)C)c1ccccc1.O=C(O)c1ccccc1O
• Title of publication: Diversity in a simple co-crystal: racemic and kryptoracemic behaviour
• Authors of publication: U. B. Rao Khandavilli; Matteo Lusi; Balakrishna R. Bhogala; Anita R. Maguire; Matthias Stein; Simon E. Lawrence
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 8309 - 8312
• a: 16.2716 ± 0.0015 Å
• b: 21.2062 ± 0.0018 Å
• c: 10.0994 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3484.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No