Information card for entry 2218213

Structure parameters

• Chemical name: 2,3-Dimethylphenyl benzoate
• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: c1(c(c(ccc1)C)C)OC(=O)c1ccccc1
• Title of publication: 2,3-Dimethylphenyl benzoate
• 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: 5
• Pages of publication: o844
• a: 15.19 ± 0.002 Å
• b: 8.417 ± 0.001 Å
• c: 20.604 ± 0.002 Å
• α: 90°
• β: 112.2 ± 0.01°
• γ: 90°
• Cell volume: 2439 ± 0.5 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes