Information card for entry 2229088

Structure parameters

• Chemical name: Ethyl (<i>Z</i>)-2-(4-chlorobenzylidene)-3-oxobutanoate
• Formula: C13 H13 Cl O3
• Calculated formula: C13 H13 Cl O3
• SMILES: Clc1ccc(cc1)/C=C(C(=O)C)\C(=O)OCC
• Title of publication: Ethyl (<i>Z</i>)-2-(4-chlorobenzylidene)-3-oxobutanoate
• Authors of publication: Mohamed, Shaaban K.; Abdelhamid, Antar A.; Gurbanov, Atash V.; Maharramov, A. M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o365
• a: 9.9956 ± 0.0006 Å
• b: 7.7487 ± 0.0005 Å
• c: 16.2709 ± 0.001 Å
• α: 90°
• β: 99.624 ± 0.001°
• γ: 90°
• Cell volume: 1242.49 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes