Information card for entry 7223425

Structure parameters

• Chemical name: 5-phenyl-7H-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one (49)
• Formula: C11 H7 N3 O S
• Calculated formula: C11 H7 N3 O S
• SMILES: S1C(=CC(=O)n2ncnc12)c1ccccc1
• Title of publication: One step synthesis of highly functionalized thiazolo[3,2- b][1,2,4]triazole, triazolo[1,5-a]pyrimidine and triazolo[3,4- b][1,3,4]thiadiazine†
• Authors of publication: Shah, Tariq A.; Ahmad, Zubair; Mir, Niyaz A.; Muneer, Mohammad; Ahmad, Musheer; Rath, Nigam P.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.9892 ± 0.0006 Å
• b: 10.5036 ± 0.001 Å
• c: 13.4268 ± 0.0013 Å
• α: 90°
• β: 104.277 ± 0.004°
• γ: 90°
• Cell volume: 955.24 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No