Information card for entry 7247468

Structure parameters

• Common name: 3-benzoylpropionic acid
• Chemical name: 3-benzoylpropionic acid
• Formula: C10 H10 O3
• Calculated formula: C10 H10 O3
• SMILES: O=C(c1ccccc1)CCC(=O)O
• Title of publication: Melting pseudosymmetry and thermal expansion in 3-benzoylpropionic acid
• Authors of publication: Poręba, Tomasz; Świątkowski, Marcin; Confalonieri, Giorgia
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 42
• Pages of publication: 5932 - 5941
• a: 12.7762 ± 0.0004 Å
• b: 5.23515 ± 0.00015 Å
• c: 14.4736 ± 0.0005 Å
• α: 90°
• β: 111.409 ± 0.004°
• γ: 90°
• Cell volume: 901.27 ± 0.06 ų
• Cell temperature: 260.01 ± 0.1 K
• Ambient diffraction temperature: 260.01 ± 0.1 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: 0.049
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No