Information card for entry 2231089

Structure parameters

• Chemical name: 2-[4-(4-Methylphenylsulfonyl)piperazin-1-yl]-1-(4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
• Formula: C20 H25 N3 O3 S2
• Calculated formula: C20 H25 N3 O3 S2
• SMILES: s1ccc2CN(CCc12)C(=O)CN1CCN(S(=O)(=O)c2ccc(cc2)C)CC1
• Title of publication: 2-[4-(4-Methylphenylsulfonyl)piperazin-1-yl]-1-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
• Authors of publication: Niu, Duan; Huang, Shu-Yun; Wang, Ping-Bao; Liu, Deng-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2134
• a: 13.062 ± 0.002 Å
• b: 15.71 ± 0.003 Å
• c: 19.798 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4062.6 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes