Information card for entry 1545541

Structure parameters

• Common name: ACEMETACINVLM
• Formula: C26 H27 Cl N2 O7
• Calculated formula: C26 H27 Cl N2 O7
• SMILES: Clc1ccc(cc1)C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OCC(=O)O)C.N1CCCCC1=O
• Title of publication: Acemetacin cocrystal structures by powder X-ray diffraction
• Authors of publication: Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 3
• a: 11.7638 ± 0.0012 Å
• b: 20.5548 ± 0.0019 Å
• c: 5.1627 ± 0.0009 Å
• α: 89.543 ± 0.014°
• β: 93.3 ± 0.016°
• γ: 96.276 ± 0.017°
• Cell volume: 1238.8 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor R(I) for significantly intense reflections: 0.0555
• Goodness-of-fit parameter for all reflections: 1.549
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54059 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No