Information card for entry 2213770

Structure parameters

• Chemical name: 2-Amino-N-(2-methoxyphenyl)-4,5,6,7-tetrahydrobenzo-1-thiophene-3-carboxamide
• Formula: C16 H18 N2 O2 S
• Calculated formula: C16 H18 N2 O2 S
• SMILES: Nc1sc2CCCCc2c1C(=O)Nc1c(OC)cccc1
• Title of publication: 2-Amino-<i>N</i>-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• Authors of publication: Chandra Kumar, K.; Kokila, M. K.; Puttaraja; Mohan, S.; Saravanan, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3009 - o3009
• a: 8.709 ± 0.002 Å
• b: 8.576 ± 0.002 Å
• c: 20.306 ± 0.005 Å
• α: 90°
• β: 90.742 ± 0.004°
• γ: 90°
• Cell volume: 1516.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0679
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1465
• 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: No
• Has Fobs: Yes