Information card for entry 2214901

Structure parameters

• Common name: p-Methylphenyl benzoate
• Chemical name: 4-Methylphenyl benzoate
• Formula: C14 H12 O2
• Calculated formula: C14 H12 O2
• SMILES: c1(ccc(cc1)C)OC(=O)c1ccccc1
• Title of publication: 4-Methylphenyl benzoate
• Authors of publication: B. Thimme Gowda; Sabine Foro; Roopa Nayak; Hartmut Fuess
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3563 - o3563
• a: 8.1488 ± 0.0009 Å
• b: 9.052 ± 0.001 Å
• c: 9.299 ± 0.001 Å
• α: 76.99 ± 0.02°
• β: 68.73 ± 0.01°
• γ: 66.87 ± 0.01°
• Cell volume: 585.08 ± 0.13 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes