Information card for entry 2234305

Structure parameters

• Chemical name: 5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate
• Formula: C16 H16 Cl N O2 S
• Calculated formula: C16 H16 Cl N O2 S
• SMILES: Clc1c(CN2Cc3cc(sc3CC2)OC(=O)C)cccc1
• Title of publication: 5-(2-Chlorobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate
• Authors of publication: Yang, Jing; Chen, Na; Sun, Hao; Cao, Xiao-Xia; Liu, Deng-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1053
• a: 14.526 ± 0.003 Å
• b: 6.1065 ± 0.0012 Å
• c: 17.49 ± 0.003 Å
• α: 90°
• β: 99.098 ± 0.003°
• γ: 90°
• Cell volume: 1531.9 ± 0.5 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: 0.0332
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes