Information card for entry 2004054

Structure parameters

• Chemical name: 3-methyl-4H-pyrido[2,3-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(Nc2ncccc12)C
• Title of publication: 3-Methyl-4<i>H</i>-pyrido[2,3-<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: 10
• Pages of publication: 2064 - 2066
• a: 12.2439 ± 0.0012 Å
• b: 10.6348 ± 0.0009 Å
• c: 14.0329 ± 0.0013 Å
• α: 90°
• β: 117.964 ± 0.006°
• γ: 90°
• Cell volume: 1613.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.0769
• Goodness-of-fit parameter for all reflections: 1.034
• 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: Yes