Information card for entry 2218237

Structure parameters

• Chemical name: Methyl 4-methylbenzoate
• Formula: C9 H10 O2
• Calculated formula: C9 H10 O2
• SMILES: O(C)C(=O)c1ccc(cc1)C
• Title of publication: Methyl 4-methylbenzoate
• Authors of publication: Saeed, Aamer; Rafique, Hummera; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o821
• a: 5.9134 ± 0.0011 Å
• b: 7.6048 ± 0.0014 Å
• c: 17.484 ± 0.003 Å
• α: 90°
• β: 97.783 ± 0.004°
• γ: 90°
• Cell volume: 779 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes