Information card for entry 2219890

Structure parameters

• Chemical name: 3-(4-Ethoxybenzoyl)propionic acid
• Formula: C12 H14 O4
• Calculated formula: C12 H14 O4
• SMILES: O=C(O)CCC(=O)c1ccc(OCC)cc1
• Title of publication: 3-(4-Ethoxybenzoyl)propionic acid
• Authors of publication: Ali, Sajid; Hasan, Aurangzeb; Rama, Nasim Hasan; Badshah, Amir; Ruczika, Ales
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2206
• a: 7.8371 ± 0.0003 Å
• b: 8.7399 ± 0.0005 Å
• c: 9.814 ± 0.0005 Å
• α: 106.993 ± 0.004°
• β: 107.541 ± 0.004°
• γ: 107.142 ± 0.004°
• Cell volume: 556.34 ± 0.06 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes