Information card for entry 2219119

Structure parameters

• Chemical name: 3-Chlorophenyl benzoate
• Formula: C13 H9 Cl O2
• Calculated formula: C13 H9 Cl O2
• SMILES: Clc1cc(OC(=O)c2ccccc2)ccc1
• Title of publication: 3-Chlorophenyl 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: 8
• Pages of publication: o1587
• a: 6.0734 ± 0.0006 Å
• b: 8.389 ± 0.001 Å
• c: 11.747 ± 0.002 Å
• α: 107.89 ± 0.01°
• β: 102.98 ± 0.01°
• γ: 93.25 ± 0.01°
• Cell volume: 549.89 ± 0.13 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes