Information card for entry 2003485

Structure parameters

• Chemical name: 3-Methyl-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-Dioxide Monohydrate
• Formula: C7 H9 N3 O3 S
• Calculated formula: C7 H9 N3 O3 S
• SMILES: S1(=O)(=O)N=C(Nc2ccncc12)C.O
• Title of publication: 3-Methyl-4<i>H</i>-pyrido[4,3-<i>e</i>][1,2,4]thiadiazine 1,1-Dioxide Monohydrate
• 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: 5
• Pages of publication: 946 - 948
• a: 9.3055 ± 0.0006 Å
• b: 8.4118 ± 0.0006 Å
• c: 12.3965 ± 0.0007 Å
• α: 90°
• β: 98.731 ± 0.007°
• γ: 90°
• Cell volume: 959.1 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.1012
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes