Information card for entry 2211179

Structure parameters

• Chemical name: 6-(4-chlorobenzyl)-4-amino-3-mercapto-1,2,4-triazin-5(4H)-one
• Formula: C10 H9 Cl N4 O S
• Calculated formula: C10 H9 Cl N4 O S
• SMILES: Clc1ccc(CC2=NNC(=S)N(N)C2=O)cc1
• Title of publication: 4-Amino-6-(4-chlorobenzyl)-3-thioxo-2,3-dihydro-1,2,4-triazin-5(4<i>H</i>)-one
• Authors of publication: Wen, Li-Rong; Zhou, Jian-Xia; Sun, En-Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5230 - o5231
• a: 6.7719 ± 0.0013 Å
• b: 7.1878 ± 0.0014 Å
• c: 12.3152 ± 0.0018 Å
• α: 83.156 ± 0.007°
• β: 85.389 ± 0.007°
• γ: 75.559 ± 0.008°
• Cell volume: 575.57 ± 0.18 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes