Information card for entry 2207168

Structure parameters

• Chemical name: Ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
• Formula: C14 H18 O6
• Calculated formula: C14 H18 O6
• SMILES: COc1cc(cc(c1OC)OC)C(=O)CC(=O)OCC
• Title of publication: Ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate
• Authors of publication: Meng, Xiang-Gao; Wu, An-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3611 - o3612
• a: 9.7267 ± 0.0013 Å
• b: 16.584 ± 0.002 Å
• c: 9.0476 ± 0.0012 Å
• α: 90°
• β: 100.734 ± 0.002°
• γ: 90°
• Cell volume: 1433.9 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 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: 0.0801
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1506
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes