Information card for entry 2208171

Structure parameters

• Chemical name: 6-(4-Chlorophenyl)-3-(D-gluco-pentitol-1-yl)-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine
• Formula: C15 H17 Cl N4 O5 S
• Calculated formula: C15 H17 Cl N4 O5 S
• SMILES: Clc1ccc(cc1)C1=Nn2c(SC1)nnc2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• Title of publication: 6-(4-Chlorophenyl)-3-(<small>D</small>-<i>gluco</i>-pentitol-1-yl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Li-Xue Zhang; San-Nu Zhou; Jian-Yu Jin; Mao-Lin Hu; An-Jiang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o434 - o436
• a: 8.5235 ± 0.0008 Å
• b: 8.0933 ± 0.0007 Å
• c: 12.3116 ± 0.0011 Å
• α: 90°
• β: 94.681 ± 0.002°
• γ: 90°
• Cell volume: 846.46 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes