Information card for entry 2003504

Structure parameters

• Chemical name: 3-methyl-4H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
• Formula: C7 H7 N3 O2 S
• Calculated formula: C7 H7 N3 O2 S
• SMILES: S1(=O)(=O)N=C(Nc2cccnc12)C
• Title of publication: 3-Methyl-4<i>H</i>-pyrido[3,2-<i>e</i>][1,2,4]thiadiazine 1,1-Dioxide
• Authors of publication: Dupont, L.; Pirotte, B.; de Tullio, P.; Masereel, B.; Delarge, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 944 - 946
• a: 20.709 ± 0.003 Å
• b: 7.777 ± 0.0014 Å
• c: 17.276 ± 0.003 Å
• α: 90°
• β: 143.279 ± 0.005°
• γ: 90°
• Cell volume: 1663.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.0691
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No