Information card for entry 2204313

Structure parameters

• Chemical name: 3-(3-Hydroxypropyl)-6-(4-methylphenyl)-7H-1,2,4-triazolo [3,4-b][1,3,4]thiadiazine dihydrate
• Formula: C14 H20 N4 O3 S
• Calculated formula: C14 H20 N4 O3 S
• SMILES: S1CC(=Nn2c1nnc2CCCO)c1ccc(C)cc1.O.O
• Title of publication: 3-(3-Hydroxypropyl)-6-(4-methylphenyl)-7H-1,2,4-triazolo- [3,4-b][1,3,4]thiadiazine dihydrate
• Authors of publication: Zou, Kai-Huang; Cai, Xiao-Qing; Chen, Jiu-Xi; Zhang, Li-Xue; Zhang, An-Jiang; Hu, Mao-Lin
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m1736 - m1738
• a: 12.7018 ± 0.0012 Å
• b: 7.3602 ± 0.0007 Å
• c: 17.3967 ± 0.0017 Å
• α: 90°
• β: 92.612 ± 0.002°
• γ: 90°
• Cell volume: 1624.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No