Information card for entry 2227751

Structure parameters

• Chemical name: 1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-(4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
• Formula: C19 H22 N4 O3 S
• Calculated formula: C19 H22 N4 O3 S
• SMILES: s1ccc2c1CCN(C2)C(=O)CN1CCN(CC1)c1ccc(N(=O)=O)cc1
• Title of publication: 1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone
• Authors of publication: Mu, Shuai; Yang, Miao; Liu, Deng-Ke; Liu, Chang-Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2762
• a: 6.1315 ± 0.0007 Å
• b: 8.8552 ± 0.001 Å
• c: 17.025 ± 0.002 Å
• α: 84.101 ± 0.008°
• β: 83.385 ± 0.009°
• γ: 74.635 ± 0.006°
• Cell volume: 882.89 ± 0.18 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes