Information card for entry 2200413

Structure parameters

• Chemical name: 3-amino-4H-pyrido[2,3-e]-1,2,4-thiadiazine 1,1-dioxide
• Formula: C6 H6 N4 O2 S
• Calculated formula: C6 H6 N4 O2 S
• SMILES: S1(=O)(=O)N=C(Nc2ncccc12)N
• Title of publication: 3-Amino-4<i>H</i>-pyrido[2,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide
• Authors of publication: Dupont, Léon; De Tullio, Pascal; Boverie, Stéphane; Pirotte, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o602 - o603
• a: 9.7545 ± 0.0006 Å
• b: 12.0427 ± 0.0009 Å
• c: 13.5242 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1588.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes