Information card for entry 2239902

Structure parameters

• Chemical name: Ethyl (<i>E</i>)-4-(4-chlorophenyl)-4-methoxy-2-oxobut-3-enoate
• Formula: C13 H13 Cl O4
• Calculated formula: C13 H13 Cl O4
• SMILES: Clc1ccc(/C(=C\C(=O)C(=O)OCC)OC)cc1
• Title of publication: Crystal structure of ethyl (<i>E</i>)-4-(4-chlorophenyl)-4-methoxy-2-oxobut-3-enoate
• Authors of publication: Flores, Darlene Correia; de Vicenti, Juliano Rosa; Pereira, Bruna Ávila; da Silva, Gabriele Marques Dias; Zambiazi, Priscilla Jussiane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1025
• a: 9.4557 ± 0.0004 Å
• b: 16.6411 ± 0.0007 Å
• c: 8.4319 ± 0.0003 Å
• α: 90°
• β: 105.644 ± 0.002°
• γ: 90°
• Cell volume: 1277.64 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes