Information card for entry 2235466

Structure parameters

• Chemical name: Ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Formula: C13 H17 N O3 S
• Calculated formula: C13 H17 N O3 S
• SMILES: s1c2c(c(C(=O)OCC)c1NC(=O)C)CCCC2
• Title of publication: Ethyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Authors of publication: Mukhtar, Asma; Tahir, M. Nawaz; Khan, Misbahul Ain; Ather, Abdul Qayyum; Khan, Muhammad Naeem
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2042
• a: 10.4267 ± 0.0004 Å
• b: 16.6554 ± 0.0007 Å
• c: 8.0961 ± 0.0003 Å
• α: 90°
• β: 109.61 ± 0.001°
• γ: 90°
• Cell volume: 1324.43 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.058
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1053
• 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: Yes
• Has Fobs: Yes