Information card for entry 2004180

Structure parameters

• Chemical name: 3,7-Dimethyl-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-dioxide inner salt
• Formula: C8 H9 N3 O2 S
• Calculated formula: C8 H9 N3 O2 S
• SMILES: S1(=O)(=O)N=C(N=c2ccn(cc12)C)C
• Title of publication: 3,7-Dimethyl-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide Zwitterion
• 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: 11
• Pages of publication: 2414 - 2416
• a: 12.641 ± 0.002 Å
• b: 5.5304 ± 0.001 Å
• c: 13.615 ± 0.003 Å
• α: 90°
• β: 105.847 ± 0.015°
• γ: 90°
• Cell volume: 915.6 ± 0.3 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: 0.0636
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections: 0.1281
• Weighted residual factors for significantly intense reflections: 0.1208
• Goodness-of-fit parameter for all reflections: 0.948
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes