Information card for entry 2218995

Structure parameters

• Chemical name: 4-(2-Benzoylethyl)benzoic acid
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O=C(CCc1ccc(cc1)C(=O)O)c1ccccc1
• Title of publication: 4-(2-Benzoylethyl)benzoic acid
• Authors of publication: Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1399
• a: 7.3066 ± 0.0001 Å
• b: 8.7363 ± 0.0001 Å
• c: 19.6707 ± 0.0003 Å
• α: 90°
• β: 90.296 ± 0.001°
• γ: 90°
• Cell volume: 1255.62 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.034
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes