Information card for entry 1542840

Structure parameters

• Common name: ACM-CPR
• Formula: C27 H29 Cl N2 O7
• Calculated formula: C27 H29 Cl N2 O7
• SMILES: Clc1ccc(cc1)C(=O)n1c(C)c(c2c1ccc(OC)c2)CC(=O)OCC(=O)O.N1C(=O)CCCCC1
• 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: 11.9406 ± 0.0016 Å
• b: 21.3081 ± 0.0019 Å
• c: 5.103 ± 0.0014 Å
• α: 92.373 ± 0.015°
• β: 93.003 ± 0.016°
• γ: 85.308 ± 0.017°
• Cell volume: 1291.3 ± 0.4 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: 0.0784
• Goodness-of-fit parameter for all reflections: 1.1753
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes