Information card for entry 2200718

Structure parameters

• Chemical name: (R/S)-3-(3-Methyl-2-butylamino)-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-dioxide hydrate
• Formula: C11 H18 N4 O3 S
• Calculated formula: C11 H18 N4 O3 S
• SMILES: S1(=O)(=O)N=C(Nc2ccncc12)NC(C)C(C)C.O
• Title of publication: (<i>R</i>/<i>S</i>)-3-(3-Methyl-2-butylamino)-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-dioxide monohydrate
• Authors of publication: Dupont, Léon; De Tullio, Pascal; Tinant, Bernard; Pirotte, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1050 - o1051
• a: 26.198 ± 0.005 Å
• b: 26.198 ± 0.005 Å
• c: 11.024 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6552 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.2508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes