Information card for entry 2016101

Structure parameters

• Common name: Acemetacin monohydrate
• Chemical name: 2-{2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetoxy}acetic acid monohydrate
• Formula: C21 H20 Cl N O7
• Calculated formula: C21 H20 Cl N O7
• SMILES: Clc1ccc(cc1)C(=O)n1c(c(c2c1ccc(OC)c2)CC(=O)OCC(=O)O)C.O
• Title of publication: Acemetacin monohydrate
• Authors of publication: Gelbrich, Thomas; Haddow, Mairi F.; Griesser, Ulrich J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o451 - o453
• a: 7.7257 ± 0.0003 Å
• b: 10.2208 ± 0.0003 Å
• c: 13.4225 ± 0.0004 Å
• α: 96.879 ± 0.002°
• β: 96.354 ± 0.002°
• γ: 107.158 ± 0.002°
• Cell volume: 993.44 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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 for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes