Information card for entry 2237490

Structure parameters

• Chemical name: 2-Methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]quinazoline-5(4<i>H</i>)-thione
• Formula: C10 H8 N4 S2
• Calculated formula: C10 H8 N4 S2
• SMILES: S(c1nn2c3c(C(=S)Nc2n1)cccc3)C
• Title of publication: 2-Methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]quinazoline-5(4<i>H</i>)-thione
• Authors of publication: Al-Salahi, Rashad; Marzouk, Mohamed; Al-Omar, Mohamed A.; Amr, Abd El-Galil E.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o434
• a: 10.5414 ± 0.0011 Å
• b: 4.9335 ± 0.0006 Å
• c: 20.0943 ± 0.0019 Å
• α: 90°
• β: 99.127 ± 0.01°
• γ: 90°
• Cell volume: 1031.79 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes