Information card for entry 1545537

Structure parameters

• Common name: ACEMETACIN2PYRIDONE
• Formula: C26 H23 Cl N2 O7
• Calculated formula: C26 H23 Cl N2 O7
• SMILES: Clc1ccc(cc1)C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OCC(=O)O)C.O=c1[nH]cccc1
• 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: 23.14 ± 0.0018 Å
• b: 5.19 ± 0.0008 Å
• c: 21.2642 ± 0.0019 Å
• α: 90°
• β: 111.714 ± 0.017°
• γ: 90°
• Cell volume: 2372.5 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 0.0524
• Goodness-of-fit parameter for all reflections: 1.433
• 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