Information card for entry 2240070

Structure parameters

• Chemical name: 3-[(2-Acetylphenoxy)carbonyl]benzoic acid
• Formula: C16 H12 O5
• Calculated formula: C16 H12 O5
• SMILES: OC(=O)c1cccc(c1)C(=O)Oc1ccccc1C(=O)C
• Title of publication: Crystal structure of 3-[(2-acetylphenoxy)carbonyl]benzoic acid
• Authors of publication: Shoaib, Mohammad; Shah, Ismail; Shah, Syed Wadood Ali; Tahir, Muhammad Nawaz; Ullah, Shafi; Ayaz, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1153
• a: 13.5081 ± 0.001 Å
• b: 7.4743 ± 0.0006 Å
• c: 13.9421 ± 0.0011 Å
• α: 90°
• β: 106.671 ± 0.003°
• γ: 90°
• Cell volume: 1348.48 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes