Information card for entry 2239050

Structure parameters

• Common name: 3,4-dimethyl phenyl benzoate
• Chemical name: 3,4-Dimethylphenyl benzoate
• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: O=C(c1ccccc1)Oc1ccc(c(c1)C)C
• Title of publication: 3,4-Dimethylphenyl benzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Rendón, Mauricio; Kennedy, Alan R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o194
• a: 6.0293 ± 0.0004 Å
• b: 7.8506 ± 0.0003 Å
• c: 13.1163 ± 0.0009 Å
• α: 88.592 ± 0.004°
• β: 77.02 ± 0.005°
• γ: 77.68 ± 0.004°
• Cell volume: 590.87 ± 0.06 ų
• Cell temperature: 123.3 K
• Ambient diffraction temperature: 123 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: 0.0695
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes