Information card for entry 2205130

Structure parameters

• Chemical name: 2-Acetamido-N-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
• Formula: C17 H17 Cl N2 O2 S
• Calculated formula: C17 H17 Cl N2 O2 S
• SMILES: Clc1c(NC(=O)c2c(sc3CCCCc23)NC(=O)C)cccc1
• Title of publication: 2-Acetamido-<i>N</i>-(2-chlorophenyl)-4,5,6,7-tetrahydrobenzothiophene-3-carboxamide
• Authors of publication: Chandra Kumar, K.; Kokila, M. K.; Puttaraja; Mohan, S.; Manjunath Shetty, K. S.; Kulkarni, Manohar V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o304 - o306
• a: 8.2523 ± 0.0007 Å
• b: 19.6807 ± 0.0016 Å
• c: 10.2857 ± 0.0008 Å
• α: 90°
• β: 105.388 ± 0.001°
• γ: 90°
• Cell volume: 1610.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0484
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes