Information card for entry 2021652

Structure parameters

• Chemical name: (2<i>S</i>)-2-(3-Benzoylphenyl)propanoic acid]
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• SMILES: O=C(O)[C@H](c1cc(ccc1)C(=O)c1ccccc1)C
• Title of publication: A new crystal form of the NSAID dexketoprofen
• Authors of publication: Rossi, Patrizia; Paoli, Paola; Ienco, Andrea; Biagi, Diletta; Valleri, Maurizio; Conti, Luca
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 7.6172 ± 0.001 Å
• b: 6.0317 ± 0.0008 Å
• c: 27.401 ± 0.004 Å
• α: 90°
• β: 90.533 ± 0.004°
• γ: 90°
• Cell volume: 1258.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes