Information card for entry 2237305

Structure parameters

• Chemical name: 2-(Acetoxymethyl)benzoic acid
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O=C(O)c1c(cccc1)COC(=O)C
• Title of publication: 2-(Acetoxymethyl)benzoic acid
• Authors of publication: Gainsford, Graeme J.; Schwörer, Ralf
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o259
• a: 6.2134 ± 0.0009 Å
• b: 8.2415 ± 0.0009 Å
• c: 9.628 ± 0.0011 Å
• α: 77.54 ± 0.01°
• β: 83.364 ± 0.011°
• γ: 73.081 ± 0.012°
• Cell volume: 459.84 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes