Information card for entry 2234937

Structure parameters

• Chemical name: 2-Methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]quinazolin-5(4<i>H</i>)-one
• Formula: C10 H8 N4 O S
• Calculated formula: C10 H8 N4 O S
• SMILES: S(c1nn2c3ccccc3C(=O)Nc2n1)C
• Title of publication: 2-Methylsulfanyl-1,2,4-triazolo[1,5-<i>a</i>]quinazolin-5(4<i>H</i>)-one
• Authors of publication: Al-Salahi, Rashad; Al-Omar, Mohamed; Abbas, Mohammed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1805
• a: 10.415 ± 0.0001 Å
• b: 5.0631 ± 0.0001 Å
• c: 18.6564 ± 0.0003 Å
• α: 90°
• β: 96.857 ± 0.001°
• γ: 90°
• Cell volume: 976.76 ± 0.03 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.031
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes