Information card for entry 2228919

Structure parameters

• Chemical name: Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxylate
• Formula: C17 H20 N2 O2 S
• Calculated formula: C17 H20 N2 O2 S
• SMILES: c1ccccc1CN1CCc2c(C1)sc(c2C(=O)OCC)N
• Title of publication: Ethyl 2-amino-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxylate
• Authors of publication: Meng, Shuang-Ming; Wang, Ke-Wei; Xie, Hai; Fan, Yue-Qin; Guo, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o226
• a: 12.197 ± 0.003 Å
• b: 9.936 ± 0.003 Å
• c: 13.775 ± 0.004 Å
• α: 90°
• β: 103.43 ± 0.004°
• γ: 90°
• Cell volume: 1623.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes