Information card for entry 2236207

Structure parameters

• Chemical name: 5-[(<i>Z</i>)-2,3-Dimethoxybenzylidene]-1,2,4- triazolo[3,2-<i>b</i>][1,3]thiazol-6(5<i>H</i>)-one
• Formula: C13 H11 N3 O3 S
• Calculated formula: C13 H11 N3 O3 S
• SMILES: S1c2n(ncn2)C(=O)/C1=C/c1cccc(OC)c1OC
• Title of publication: 5-[(<i>Z</i>)-2,3-Dimethoxybenzylidene]-1,2,4-triazolo[3,2-<i>b</i>][1,3]thiazol-6(5<i>H</i>)-one
• Authors of publication: Guo, Lu; Lin, Gao-Tong; Wang, Jia; Ni, Li; Ge, Ren-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3139
• a: 11.5904 ± 0.0013 Å
• b: 7.057 ± 0.0008 Å
• c: 16.4519 ± 0.0018 Å
• α: 90°
• β: 107.445 ± 0.002°
• γ: 90°
• Cell volume: 1283.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes