Information card for entry 2234557

Structure parameters

• Chemical name: 1-(4,5,6,7-Tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)-2-{4-[3- (trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• Formula: C20 H22 F3 N3 O S
• Calculated formula: C20 H22 F3 N3 O S
• SMILES: s1ccc2CN(CCc12)C(=O)CN1CCN(CC1)c1cccc(c1)C(F)(F)F
• Title of publication: 1-(4,5,6,7-Tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone
• Authors of publication: Zhi, Shuang; Zheng, Guo; Liu, Ying; Liu, Deng-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1293
• a: 32.692 ± 0.006 Å
• b: 6.3772 ± 0.0011 Å
• c: 18.215 ± 0.003 Å
• α: 90°
• β: 92.985 ± 0.002°
• γ: 90°
• Cell volume: 3792.4 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes