Information card for entry 2201423

Structure parameters

• Formula: C8 H7 N3 O3 S
• Calculated formula: C8 H7 N3 O3 S
• SMILES: COC(=O)C1Sc2n(C(=O)C=1)nc(C)n2
• Title of publication: Methyl 2-methyl-7-oxo-1,2,4-triazolo[3,2-<i>b</i>]-1,3-thiazine-5-carboxylate
• Authors of publication: Özbey, Süheyla; Tozkoparan, Birsen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1193 - o1194
• a: 4.0299 ± 0.0003 Å
• b: 10.2866 ± 0.0007 Å
• c: 11.9615 ± 0.0009 Å
• α: 104.87 ± 0.006°
• β: 96.745 ± 0.006°
• γ: 95.831 ± 0.006°
• Cell volume: 471.42 ± 0.06 ų
• Cell temperature: 295 ± 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 significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes