Information card for entry 7119652

Structure parameters

• Common name: 3-Methyl-2-Phenylbutyramide-Salicylic acid-Polymorph III
• 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: 10.0661 ± 0.0014 Å
• b: 21.081 ± 0.003 Å
• c: 16.584 ± 0.002 Å
• α: 90°
• β: 100.06 ± 0.004°
• γ: 90°
• Cell volume: 3465.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No