Information card for entry 2238244

Structure parameters

• Chemical name: Ethyl 4-acetyl-5-anilino-3-methylthiophene-2-carboxylate
• Formula: C16 H17 N O3 S
• Calculated formula: C16 H17 N O3 S
• SMILES: CCOC(=O)c1sc(c(c1C)C(=O)C)Nc1ccccc1
• Title of publication: Ethyl 4-acetyl-5-anilino-3-methylthiophene-2-carboxylate
• Authors of publication: Mabkhot, Yahia Nasser; Alatibi, Fatima; Barakat, Assem; Choudhary, M. Iqbal; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1049
• a: 7.9443 ± 0.0006 Å
• b: 9.5038 ± 0.0007 Å
• c: 11.8706 ± 0.0009 Å
• α: 66.759 ± 0.002°
• β: 89.754 ± 0.002°
• γ: 66.785 ± 0.002°
• Cell volume: 744.6 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes