Information card for entry 2237794

Structure parameters

• Chemical name: 5-(2-Cyanobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate
• Formula: C17 H16 N2 O2 S
• Calculated formula: C17 H16 N2 O2 S
• SMILES: N#Cc1ccccc1CN1CCc2c(C1)cc(s2)OC(=O)C
• Title of publication: 5-(2-Cyanobenzyl)-4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-2-yl acetate
• Authors of publication: Xie, Xiao-Shuai; Mu, Shuai; Liu, Ying; Liu, Deng-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o713
• a: 14.174 ± 0.003 Å
• b: 5.9321 ± 0.0012 Å
• c: 18.796 ± 0.004 Å
• α: 90°
• β: 99.06 ± 0.03°
• γ: 90°
• Cell volume: 1560.7 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes