Information card for entry 2238102

Structure parameters

• Chemical name: Ethyl 3-bromo-4-cyano-5-[(2-ethoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylate
• Formula: C12 H12 Br N O4 S2
• Calculated formula: C12 H12 Br N O4 S2
• SMILES: CCOC(=O)CSc1sc(c(c1C#N)Br)C(=O)OCC
• Title of publication: Ethyl 3-bromo-4-cyano-5-[(2-ethoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylate
• Authors of publication: Li, Xiuping; Jia, Xiaochuan; Li, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o848
• a: 8.5896 ± 0.0017 Å
• b: 10.837 ± 0.002 Å
• c: 16.584 ± 0.003 Å
• α: 90°
• β: 99.44 ± 0.03°
• γ: 90°
• Cell volume: 1522.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes