Information card for entry 2311283

Structure parameters

• Chemical name: 3-Acetoxy-2-methylbenzoic acid
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: OC(=O)c1c(c(OC(=O)C)ccc1)C
• Title of publication: Crystal structure of 3-acet-oxy-2-methyl-benzoic acid.
• Authors of publication: Saranya, Matheswaran; Subashini, Annamalai; Arunagiri, Chidambaram; Muthiah, Packianathan Thomas
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 7
• Pages of publication: o474
• a: 7.754 ± 0.002 Å
• b: 11.346 ± 0.003 Å
• c: 21.187 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864 ± 0.9 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No