Information card for entry 7223422

Structure parameters

• Chemical name: 1, 4-diphenyl-2-((1-phenyl-1H-tetrazol-5-yl)thio)but-2-ene-1,4-dione (26
• Formula: C23 H16 N4 O2 S
• Calculated formula: C23 H16 N4 O2 S
• SMILES: S(/C(=C\C(=O)c1ccccc1)C(=O)c1ccccc1)c1nnnn1c1ccccc1
• 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: 13.1611 ± 0.0014 Å
• b: 13.51 ± 0.0015 Å
• c: 10.7868 ± 0.001 Å
• α: 90°
• β: 98.381 ± 0.004°
• γ: 90°
• Cell volume: 1897.5 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No