Information card for entry 7209087

Structure parameters

• Formula: C21 H18 Cl N O6
• Calculated formula: C21 H18 Cl N O6
• SMILES: Clc1ccc(C(=O)n2c3c(cc(OC)cc3)c(CC(=O)OCC(=O)O)c2C)cc1
• Title of publication: Acemetacin polymorphs: a rare case of carboxylic acid catemer and dimer synthons
• Authors of publication: Sanphui, Palash; Bolla, Geetha; Das, Uday; Mukherjee, Alok K.; Nangia, Ashwini
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 34
• a: 11.858 ± 0.003 Å
• b: 4.8452 ± 0.0009 Å
• c: 16.785 ± 0.003 Å
• α: 90°
• β: 102.47 ± 0.02°
• γ: 90°
• Cell volume: 941.6 ± 0.3 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 for all reflections: 0.1903
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No