Information card for entry 2210092

Structure parameters

• Chemical name: Ethyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Formula: C13 H17 N O3 S
• Calculated formula: C13 H17 N O3 S
• SMILES: c12CCCCc1c(c(NC(=O)C)s2)C(=O)OCC
• Title of publication: Ethyl 2-acetylamino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Ashalatha, B. V.; Vijaya Raj, K. K.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3732 - o3734
• a: 10.2987 ± 0.0004 Å
• b: 16.6174 ± 0.0005 Å
• c: 7.851 ± 0.0003 Å
• α: 90°
• β: 108.438 ± 0.0018°
• γ: 90°
• Cell volume: 1274.63 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes