Information card for entry 2238539

Structure parameters

• Chemical name: (2<i>E</i>,4<i>E</i>)-Ethyl 5-(2,4-dichlorophenylsulfonyl)penta-2,4-dienoate
• Formula: C13 H12 Cl2 O4 S
• Calculated formula: C13 H12 Cl2 O4 S
• SMILES: CCOC(=O)/C=C/C=C/S(=O)(=O)c1ccc(cc1Cl)Cl
• Title of publication: (2<i>E</i>,4<i>E</i>)-Ethyl 5-(2,4-dichlorophenylsulfonyl)penta-2,4-dienoate
• Authors of publication: Sankar, U.; Sabari, V.; Mahalakshmi, S.; Balasubramanian, K. K.; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1387
• a: 5.773 ± 0.005 Å
• b: 9.939 ± 0.005 Å
• c: 13.268 ± 0.005 Å
• α: 90°
• β: 95.876 ± 0.005°
• γ: 90°
• Cell volume: 757.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes