Information card for entry 1545539

Structure parameters

• Common name: ACEMETACINNICOTINAMIDEFORMI
• Formula: C27 H24 Cl N3 O7
• Calculated formula: C27 H24 Cl N3 O7
• SMILES: Clc1ccc(cc1)C(=O)n1c(c(c2c1ccc(OC)c2)CC(=O)OCC(=O)O)C.O=C(N)c1cnccc1
• 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: 4.8977 ± 0.0011 Å
• b: 40.914 ± 0.004 Å
• c: 12.8874 ± 0.0019 Å
• α: 90°
• β: 100.328 ± 0.018°
• γ: 90°
• Cell volume: 2540.6 ± 0.7 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: 0.0358
• Goodness-of-fit parameter for all reflections: 1.076
• 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