Information card for entry 2209200

Structure parameters

• Chemical name: Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate monohydrate
• Formula: C11 H18 N2 O3 S
• Calculated formula: C11 H18 N2 O3 S
• SMILES: N1(C)CCc2c(c(N)sc2C1)C(=O)OCC.O
• Title of publication: Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-<i>c</i>]pyridine-3-carboxylate monohydrate
• Authors of publication: Chandrakumar, K.; Kokila, M. K.; Puttaraja; Mohan, S.; Saravanan, J.; Kulkarni, M. V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2457 - o2459
• a: 9.67 ± 0.002 Å
• b: 11.514 ± 0.003 Å
• c: 12.219 ± 0.003 Å
• α: 90°
• β: 93.074 ± 0.004°
• γ: 90°
• Cell volume: 1358.5 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0696
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes