1-（3-Fluorobenzoyl）-3-（4-trifluoromethylphenyl）thiourea, C15H10F4N2OS, has been synthesized firstly and determined by single-crystal X-ray diffraction analysis. The title compound crystallizes in monoclinic system...1-（3-Fluorobenzoyl）-3-（4-trifluoromethylphenyl）thiourea, C15H10F4N2OS, has been synthesized firstly and determined by single-crystal X-ray diffraction analysis. The title compound crystallizes in monoclinic system, space group C2/c with a = 31.87（3）, b = 7.705（9）, c = 12.591（14） A°, b = 106.06（2）°, V = 2971（6） A°^3, Z = 8, Dc=1.530 g·cm^-1, F（000） = 1392, m = 0.266 mm^–1, S = 1.06, the final R = 0.070 and w R（I 〉 2s（I）） = 0.249. The crystal structure revealed that the carbonyl thiourea unit in the determined compound was mostly planar due in part to the formation of intramolecular N–H···O=C and C–H···S=C hydrogen bonds that form two S（6） rings. The intermolecular contacts of the crystal structure have been preformed based on the Hirshfeld surface and their associated 2D fingerprint plots. In the packing diagram of the synthesized compound, the C=S group formed two types of intermolecular hydrogen bonds by the H–N（C=O） group and the H–C of the phenyl ring, respectively, and they formed R2^2（8） and R2^2（14） ring motifs, respectively. The crystal packing form was also stabilized by the intermolecular hydrogen bonds C–H···O（1–x, y, 0.5–z） with the R2^2（10） ring motifs. In addition, supramolecular layers sustained by π-π stacking interactions（between the C（2）～C（7） rings with the C（10）～C（15） rings） are formed in the crystal structure of the title compound. The electronic and reactivity were assessed by the natural bond orbital（NBO） analysis in this study.展开更多
基金supported by the Science and Technology Program of Shaanxi Province,China(No.2013K02-25)the Science and Technology Program of Xi’an,China(No.NC1404)+1 种基金the Science and Technology Research and Development Program of Shaanxi Province,China(No.14JF025)the college students innovative training program of Northwest University,China(No.2017214)
文摘1-（3-Fluorobenzoyl）-3-（4-trifluoromethylphenyl）thiourea, C15H10F4N2OS, has been synthesized firstly and determined by single-crystal X-ray diffraction analysis. The title compound crystallizes in monoclinic system, space group C2/c with a = 31.87（3）, b = 7.705（9）, c = 12.591（14） A°, b = 106.06（2）°, V = 2971（6） A°^3, Z = 8, Dc=1.530 g·cm^-1, F（000） = 1392, m = 0.266 mm^–1, S = 1.06, the final R = 0.070 and w R（I 〉 2s（I）） = 0.249. The crystal structure revealed that the carbonyl thiourea unit in the determined compound was mostly planar due in part to the formation of intramolecular N–H···O=C and C–H···S=C hydrogen bonds that form two S（6） rings. The intermolecular contacts of the crystal structure have been preformed based on the Hirshfeld surface and their associated 2D fingerprint plots. In the packing diagram of the synthesized compound, the C=S group formed two types of intermolecular hydrogen bonds by the H–N（C=O） group and the H–C of the phenyl ring, respectively, and they formed R2^2（8） and R2^2（14） ring motifs, respectively. The crystal packing form was also stabilized by the intermolecular hydrogen bonds C–H···O（1–x, y, 0.5–z） with the R2^2（10） ring motifs. In addition, supramolecular layers sustained by π-π stacking interactions（between the C（2）～C（7） rings with the C（10）～C（15） rings） are formed in the crystal structure of the title compound. The electronic and reactivity were assessed by the natural bond orbital（NBO） analysis in this study.
