Information card for entry 2209803

Structure parameters

• Chemical name: 3-(2-Ethoxyphenyl)-5-methylsulfanyl-4H-1,2,4-triazol-4-amine monohydrate
• Formula: C11 H16 N4 O2 S
• Calculated formula: C11 H16 N4 O2 S
• SMILES: S(c1nnc(n1N)c1c(OCC)cccc1)C.O
• Title of publication: 3-(2-Ethoxyphenyl)-5-methylsulfanyl-4<i>H</i>-1,2,4-triazol-4-amine monohydrate
• Authors of publication: Jin-Chang Ding; Rong Xu; Hua-Yue Wu; Hong-Ping Xiao; Xiao-Bo Huang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3461 - o3462
• a: 7.5828 ± 0.0013 Å
• b: 8.9824 ± 0.0015 Å
• c: 11.5308 ± 0.0019 Å
• α: 109.542 ± 0.003°
• β: 98.836 ± 0.003°
• γ: 107.754 ± 0.003°
• Cell volume: 675.7 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes