Information card for entry 2236131

Structure parameters

• Chemical name: (<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-2-{[<i>N</i>-(2-formylphenyl)- 4-methylbenzenesulfonamido]methyl}prop-2-enenitrile
• Formula: C25 H20 N2 O5 S
• Calculated formula: C25 H20 N2 O5 S
• SMILES: c1(ccccc1C=O)N(CC(=C\c1cc2c(cc1)OCO2)\C#N)S(=O)(=O)c1ccc(cc1)C
• Title of publication: (<i>E</i>)-3-(1,3-Benzodioxol-5-yl)-2-{[<i>N</i>-(2-formylphenyl)-4-methylbenzenesulfonamido]methyl}prop-2-enenitrile
• Authors of publication: Bakthadoss, M.; Devaraj, A.; Madhanraj, R.; Murugavel, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3164 - o3165
• a: 8.921 ± 0.005 Å
• b: 10.235 ± 0.004 Å
• c: 25.256 ± 0.003 Å
• α: 90°
• β: 93.38 ± 0.004°
• γ: 90°
• Cell volume: 2302 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes