Information card for entry 2228311

Structure parameters

• Chemical name: 2-Chloroethyl 2-(2-chlorophenyl)-2-(4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate
• Formula: C17 H17 Cl2 N O2 S
• Calculated formula: C17 H17 Cl2 N O2 S
• SMILES: Clc1c(C(N2CCc3sccc3C2)C(=O)OCCCl)cccc1
• Title of publication: 2-Chloroethyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate
• Authors of publication: Chen, Ji-Fang; Liu, Ying; Wang, Jing-Yang; Liu, Deng-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3213
• a: 9.689 ± 0.001 Å
• b: 11.267 ± 0.0012 Å
• c: 15.567 ± 0.0016 Å
• α: 90°
• β: 100.509 ± 0.008°
• γ: 90°
• Cell volume: 1670.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes