Information card for entry 2206339

Structure parameters

• Chemical name: 2-(Acetylamido)-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene- 3-carboxamide
• Formula: C17 H17 Cl N2 O2 S
• Calculated formula: C17 H17 Cl N2 O2 S
• SMILES: CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(cc1)Cl)CCCC2
• Title of publication: 2-(Acetylamido)-<i>N</i>-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Authors of publication: Chandrakumar, K.; Kokila, M. K.; Puttaraja; Mohan, S.; Manjunath Shetty, K. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2444 - o2446
• a: 9.3999 ± 0.0018 Å
• b: 20.274 ± 0.004 Å
• c: 9.7668 ± 0.0019 Å
• α: 90°
• β: 111.764 ± 0.003°
• γ: 90°
• Cell volume: 1728.6 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.129
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No