Information card for entry 2218928

Structure parameters

• Chemical name: 2-Methylphenyl 4-methylbenzoate
• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: c1(c(cccc1)C)OC(=O)c1ccc(cc1)C
• Title of publication: 2-Methylphenyl 4-methylbenzoate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Babitha, K. S.; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1581
• a: 11.69 ± 0.002 Å
• b: 9.67 ± 0.001 Å
• c: 11.478 ± 0.002 Å
• α: 90°
• β: 104.5 ± 0.02°
• γ: 90°
• Cell volume: 1256.2 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes