Information card for entry 2237595

Structure parameters

• Chemical name: Ethyl (2<i>E</i>,4<i>E</i>)-5-(3-bromophenylsulfonyl)penta-2,4-dienoate
• Formula: C13 H13 Br O4 S
• Calculated formula: C13 H13 Br O4 S
• SMILES: Brc1cc(S(=O)(=O)/C=C/C=C/C(=O)OCC)ccc1
• Title of publication: Ethyl (2<i>E</i>,4<i>E</i>)-5-(3-bromophenylsulfonyl)penta-2,4-dienoate
• Authors of publication: Sabari, V.; Sankar, Ulaganathan; Uma, Ramakrishnan; Aravindhan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o488
• a: 27.883 ± 0.005 Å
• b: 6.001 ± 0.005 Å
• c: 17.256 ± 0.005 Å
• α: 90°
• β: 94.02 ± 0.005°
• γ: 90°
• Cell volume: 2880 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes