Information card for entry 7223423

Structure parameters

• Chemical name: methyl 7-oxo-2-phenyl-7H-[1,2,4]triazolo[5,1-b][1,3]thiazine-5-carboxylate
• Formula: C13 H9 N3 O3 S
• Calculated formula: C13 H9 N3 O3 S
• SMILES: S1C(C(=O)OC)=CC(=O)n2nc(nc12)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: 7.1783 ± 0.001 Å
• b: 14.804 ± 0.002 Å
• c: 12.0251 ± 0.0019 Å
• α: 90°
• β: 97.835 ± 0.006°
• γ: 90°
• Cell volume: 1265.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No