Information card for entry 2204217

Structure parameters

• Chemical name: Methyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Formula: C12 H15 N O3 S
• Calculated formula: C12 H15 N O3 S
• Title of publication: Methyl 2-(acetylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Authors of publication: Vasu; K. A. Nirmala; Deepak Chopra; S. Mohan; J. Saravanan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1654 - o1655
• a: 15.289 ± 0.014 Å
• b: 10.644 ± 0.01 Å
• c: 15.79 ± 0.015 Å
• α: 90°
• β: 105.212 ± 0.013°
• γ: 90°
• Cell volume: 2480 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes