Information card for entry 2230402

Structure parameters

• Chemical name: <i>N</i>-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetamide
• Formula: C13 H16 N4 O S3
• Calculated formula: C13 H16 N4 O S3
• SMILES: s1c2CCN(Cc2cc1)CC(=O)Nc1sc(SCC)nn1
• Title of publication: <i>N</i>-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetamide
• Authors of publication: Zhi, Shuang; Mu, Shuai; Liu, Ying; Liu, Deng-Ke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1490
• a: 6.532 ± 0.004 Å
• b: 9.788 ± 0.006 Å
• c: 23.491 ± 0.015 Å
• α: 90°
• β: 95.524 ± 0.006°
• γ: 90°
• Cell volume: 1494.9 ± 1.6 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: 0.038
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes