Information card for entry 2220233

Structure parameters

• Chemical name: Methyl 3-(4-methoxybenzoyl)propionate
• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O=C(c1ccc(C)cc1)CCC(=O)OC
• Title of publication: Methyl 3-(4-methoxybenzoyl)propionate
• Authors of publication: Ali, Sajid; Qadeer, Ghulam; Rama, Nasim Hasan; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2391
• a: 34.762 ± 0.004 Å
• b: 5.2861 ± 0.0007 Å
• c: 27.752 ± 0.003 Å
• α: 90°
• β: 117.182 ± 0.002°
• γ: 90°
• Cell volume: 4536.4 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes