Information card for entry 2219891

Structure parameters

• Chemical name: 3-(4-Methoxybenzoyl)propionic acid
• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: O=C(O)CCC(=O)c1ccc(OC)cc1
• Title of publication: 3-(4-Methoxybenzoyl)propionic acid
• Authors of publication: Ali, Sajid; Rama, Nasim Hassan; Qadeer, Ghulam; Ruzicka, Ales
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2197
• a: 5.0511 ± 0.0003 Å
• b: 10.0219 ± 0.0007 Å
• c: 20.084 ± 0.0012 Å
• α: 90°
• β: 90.107 ± 0.006°
• γ: 90°
• Cell volume: 1016.68 ± 0.11 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0733
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes