Information card for entry 2234113

Structure parameters

• Chemical name: (2<i>E</i>,4<i>E</i>)-Ethyl 5-(phenylsulfonyl)penta-2,4-dienoate
• Formula: C13 H14 O4 S
• Calculated formula: C13 H14 O4 S
• SMILES: c1ccccc1S(=O)(=O)/C=C/C=C/C(=O)OCC
• Title of publication: (2<i>E</i>,4<i>E</i>)-Ethyl 5-(phenylsulfonyl)penta-2,4-dienoate
• Authors of publication: Sankar, Ulaganathan; Sabari, V.; Suresh, G.; Uma, Ramakrishnan; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1093
• a: 6.2525 ± 0.0003 Å
• b: 7.8889 ± 0.0004 Å
• c: 14.5049 ± 0.0007 Å
• α: 82.828 ± 0.003°
• β: 87.261 ± 0.002°
• γ: 72.426 ± 0.002°
• Cell volume: 676.69 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes