Information card for entry 2003625

Structure parameters

• Chemical name: 3-amino-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-dioxide monohydrate
• Formula: C6 H8 N4 O3 S
• Calculated formula: C6 H8 N4 O3 S
• SMILES: S1(=O)(=O)N=C(Nc2ccncc12)N.O
• Title of publication: 3-Amino-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide Monohydrate and 3-<i>tert</i>-Butyl-4<i>H</i>-pyrido[4,3-<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: 7
• Pages of publication: 1385 - 1388
• a: 7.487 ± 0.002 Å
• b: 15.47 ± 0.007 Å
• c: 8.131 ± 0.007 Å
• α: 90°
• β: 109.55 ± 0.03°
• γ: 90°
• Cell volume: 887.5 ± 0.9 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.1002
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.173
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No