Information card for entry 2219034

Structure parameters

• Chemical name: 3-Chlorophenyl 4-methylbenzoate
• Formula: C14 H11 Cl O2
• Calculated formula: C14 H11 Cl O2
• SMILES: Clc1cc(OC(=O)c2ccc(cc2)C)ccc1
• Title of publication: 3-Chlorophenyl 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: o1390
• a: 13.706 ± 0.002 Å
• b: 12.142 ± 0.002 Å
• c: 7.3807 ± 0.0005 Å
• α: 90°
• β: 100.625 ± 0.009°
• γ: 90°
• Cell volume: 1207.2 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes