Information card for entry 8107289

Structure parameters

• Chemical name: 3-((2,4-dichlorobenzyl)thio)-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo [4,3-c]pyrimidine
• Formula: C14 H9 Cl2 F3 N4 S
• Calculated formula: C14 H9 Cl2 F3 N4 S
• SMILES: Clc1c(ccc(Cl)c1)CSc1nnc2n1c(nc(c2)C(F)(F)F)C
• Title of publication: Crystal structure of 3-((2,4-dichlorobenzyl)thio)-5-methyl-7-(trifluoromethyl)-[1,2,4]triazolo [4,3-c]pyrimidine, C14H9Cl2F3N4S
• Authors of publication: Lan, Wen-Jun; Liu, Chun-Yi; Luo, Yan-Bi; Fei, Qiang; Wu, Wen-Neng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 6
• Pages of publication: 1047 - 1048
• a: 11.6567 ± 0.0003 Å
• b: 4.8048 ± 0.0001 Å
• c: 28.1051 ± 0.0007 Å
• α: 90°
• β: 101.336 ± 0.002°
• γ: 90°
• Cell volume: 1543.4 ± 0.06 ų
• Cell temperature: 250.01 ± 0.1 K
• Ambient diffraction temperature: 250.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No