Information card for entry 2234386

Structure parameters

• Chemical name: 1-(5-Benzylsulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)- 2,2-dimethylpropan-1-one
• Formula: C16 H22 N2 O S2
• Calculated formula: C16 H22 N2 O S2
• SMILES: O=C(C(C)(C)C)N1N=C(SC1(C)C)SCc1ccccc1
• Title of publication: 1-(5-Benzylsulfanyl-2,2-dimethyl-2,3-dihydro-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one
• Authors of publication: Yusof, Mohd Sukeri Mohd; Mutalib, Fatimah Abdul; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1228
• a: 16.6174 ± 0.0002 Å
• b: 10.5178 ± 0.0001 Å
• c: 9.6758 ± 0.0001 Å
• α: 90°
• β: 96.345 ± 0.001°
• γ: 90°
• Cell volume: 1680.76 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0555
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes