Information card for entry 2228853

Structure parameters

• Chemical name: 3-Bromopropyl 2-(2-chlorophenyl)-2-(4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate
• Formula: C18 H19 Br Cl N O2 S
• Calculated formula: C18 H19 Br Cl N O2 S
• SMILES: BrCCCOC(=O)C(N1CCc2sccc2C1)c1c(Cl)cccc1
• Title of publication: 3-Bromopropyl 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: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o221
• a: 8.5707 ± 0.0017 Å
• b: 18.414 ± 0.004 Å
• c: 12.206 ± 0.002 Å
• α: 90°
• β: 106.89 ± 0.03°
• γ: 90°
• Cell volume: 1843.3 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes