Information card for entry 7223420

Structure parameters

• Chemical name: 2-(methylthio)-7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl(phenyl)methanone (23)
• Formula: C19 H14 N4 O S
• Calculated formula: C19 H14 N4 O S
• SMILES: CSc1nc2n(c(cc(C(=O)c3ccccc3)n2)c2ccccc2)n1
• 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: 9.337 ± 0.004 Å
• b: 9.368 ± 0.004 Å
• c: 10.286 ± 0.005 Å
• α: 113.699 ± 0.007°
• β: 97.243 ± 0.008°
• γ: 97.258 ± 0.008°
• Cell volume: 801.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No