Information card for entry 2213935

Structure parameters

• Chemical name: Ethyl 2-(propionylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Formula: C14 H19 N O3 S
• Calculated formula: C14 H19 N O3 S
• SMILES: CCOC(=O)c1c(NC(=O)CC)sc2c1CCCC2
• Title of publication: Ethyl 2-(propionylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Authors of publication: Yathirajan, H.S.; Bindya, S.; Sarojini, B.K.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2949 - o2949
• a: 8.5746 ± 0.0004 Å
• b: 11.201 ± 0.0006 Å
• c: 15.8831 ± 0.0008 Å
• α: 78.888 ± 0.005°
• β: 75.363 ± 0.004°
• γ: 74.078 ± 0.004°
• Cell volume: 1406.81 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes