Information card for entry 1542843

Structure parameters

• Formula: C27 H24 Cl N3 O7
• Calculated formula: C27 H24 Cl N3 O7
• SMILES: Clc1ccc(cc1)C(=O)n1c(C)c(c2c1ccc(OC)c2)CC(=O)OCC(=O)O.O=C(N)c1ncccc1
• Title of publication: Acemetacin cocrystals and salts: structure solution from powder X-ray data and form selection of the piperazine salt
• Authors of publication: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini; Chernyshev, Vladimir
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 136 - 150
• a: 21.7202 ± 0.0015 Å
• b: 5.0077 ± 0.0014 Å
• c: 11.8457 ± 0.0017 Å
• α: 90°
• β: 93.954 ± 0.013°
• γ: 90°
• Cell volume: 1285.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor R(I) for significantly intense reflections: 0.0607
• Goodness-of-fit parameter for all reflections: 2.0013
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes