Information card for entry 2203652

Structure parameters

• Chemical name: Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• Formula: C10 H13 N O2 S
• Calculated formula: C10 H13 N O2 S
• SMILES: s1c(N)c(c2c1CCCC2)C(=O)OC
• Title of publication: Methyl 2-amino-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: 5
• Pages of publication: o758 - o759
• a: 16.915 ± 0.003 Å
• b: 14.003 ± 0.003 Å
• c: 10.142 ± 0.002 Å
• α: 90°
• β: 121.018 ± 0.003°
• γ: 90°
• Cell volume: 2058.7 ± 0.7 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: 0.1047
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes