Information card for entry 1550148

Structure parameters

• Common name: ketoprophen
• Chemical name: 2-(3-benzoylphenyl)-propionic acid
• Formula: C16 H14 O3
• Calculated formula: C16 H14 O3
• Title of publication: Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen
• Authors of publication: Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• a: 6.113 ± 0.0005 Å
• b: 7.3809 ± 0.0006 Å
• c: 55.524 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2505.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.03 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.098
• RFsqd: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.444
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No