Information card for entry 2004181

Structure parameters

• Chemical name: 7-Methyl-3-methylsulfanyl-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-Dioxide Inner Salt
• Formula: C8 H9 N3 O2 S2
• Calculated formula: C8 H9 N3 O2 S2
• SMILES: S1(=O)(=O)N=C(N=c2ccn(cc12)C)SC
• Title of publication: 7-Methyl-3-methylthio-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazin-7-ium-4-ide 1,1-Dioxide Zwitterion
• Authors of publication: Dupont, L.; de Tullio, P.; Pirotte, B.; Masereel, B.; Delarge, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2416 - 2417
• a: 7.3767 ± 0.0007 Å
• b: 8.1696 ± 0.0007 Å
• c: 8.5483 ± 0.0007 Å
• α: 82.557 ± 0.009°
• β: 83.195 ± 0.007°
• γ: 84.162 ± 0.005°
• Cell volume: 505.27 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.1145
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No