Information card for entry 2235472

Structure parameters

• Chemical name: 2-Methylsulfanyl-9<i>H</i>-1,3,4-thiadiazolo[2,3-<i>b</i>]quinazolin-9-one
• Formula: C10 H7 N3 O S2
• Calculated formula: C10 H7 N3 O S2
• SMILES: S1C2=Nc3c(C(=O)N2N=C1SC)cccc3
• Title of publication: 2-Methylsulfanyl-9<i>H</i>-1,3,4-thiadiazolo[2,3-<i>b</i>]quinazolin-9-one
• Authors of publication: El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Al-Swaidan, Ibrahim A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2134
• a: 11.8193 ± 0.0004 Å
• b: 4.9841 ± 0.0002 Å
• c: 17.4985 ± 0.0006 Å
• α: 90°
• β: 91.453 ± 0.003°
• γ: 90°
• Cell volume: 1030.48 ± 0.06 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: 0.0317
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes