Information card for entry 8106172

Structure parameters

• Formula: C14 H14 Cl2 N3 O S
• Calculated formula: C14 H15 Cl2 N3 O S
• SMILES: C1NC(=S)N(CC(Cc2ccccc2Cl)(C2(CC2)Cl)O)N=1
• Title of publication: Crystal structure of 2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1H-1,2,4-triazole-3(2H)-thione, C14H15Cl2N3OS
• Authors of publication: Tao, Lu; Xu-Liang, Nie; Zhong-Chao, Li; Ping, Lin; Xin-Chen, Shang-guan; Zhong-Ping, Yin; Da-Yong, Peng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 427 - 429
• a: 9.9215 ± 0.0008 Å
• b: 9.5992 ± 0.0007 Å
• c: 16.5801 ± 0.0013 Å
• α: 90°
• β: 92.702 ± 0.001°
• γ: 90°
• Cell volume: 1577.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No