Information card for entry 2239431

Structure parameters

• Chemical name: <i>N</i>-(5-Benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(piperidin-1-yl)acetamide
• Formula: C16 H20 N4 O S2
• Calculated formula: C16 H20 N4 O S2
• SMILES: O=C(Nc1nnc(s1)SCc1ccccc1)CN1CCCCC1
• Title of publication: <i>N</i>-(5-Benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(piperidin-1-yl)acetamide
• Authors of publication: Ismailova, D. S.; Okmanov, R. Ya.; Ziyaev, A. A.; Shakhidoyatov, Kh. M.; Tashkhodjaev, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o241
• a: 17.429 ± 0.004 Å
• b: 16.748 ± 0.003 Å
• c: 5.839 ± 0.0012 Å
• α: 90°
• β: 95.48 ± 0.03°
• γ: 90°
• Cell volume: 1696.6 ± 0.6 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1415
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes