Information card for entry 2235728

Structure parameters

• Chemical name: Ethyl (<i>E</i>)-3-hydroxy-2-{<i>N</i>-[2- (thiophen-2-yl)ethenyl]carbamoyl}but-2-enoate
• Formula: C13 H15 N O4 S
• Calculated formula: C13 H15 N O4 S
• SMILES: s1cccc1C=CNC(=O)/C(=C(\O)C)C(=O)OCC
• Title of publication: Ethyl (<i>E</i>)-3-hydroxy-2-{<i>N</i>-[2-(thiophen-2-yl)ethenyl]carbamoyl}but-2-enoate
• Authors of publication: Liu, Bao-Shuo; Zhao, Sheng-Yin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2284
• a: 14.0185 ± 0.0015 Å
• b: 13.1232 ± 0.0014 Å
• c: 15.0141 ± 0.0016 Å
• α: 90°
• β: 96.853 ± 0.002°
• γ: 90°
• Cell volume: 2742.4 ± 0.5 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: 0.0802
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes