Synthesis,Structure and Electrochemical Property of a Supramolecular Compound（H2en）2[Cu（en）2（H3O）2][Mo8O28]

A supramolecular compound(H2en)2[Cu(en)2(H3O)2][Mo8O28](en=ethylenediamine) was hydrothermally prepared and confirmed by elemental analysis and TG analysis.Single-crystal X-ray analysis reveals that the crystal crystallizes in the triclinic system,space group P1 with a=9.4635(4),b=9.8645(5),c=10.9794(5),α=69.2050(10),β=72.3730(10),γ=78.4510(10)o,Mr=1559.55,V=908.24(7)3,Z=1,Dc=2.851 g/m3,F(000)=749,μ=3.350 mm-1,S=1.000,the final R=0.0217 and wR=0.0567.The compound consists of(H2en)2+,[Mo8O28]8-anion and [Cu(en)2(H3O)2]2+ cations and constructs a 3D supramolecular structure through hydrogen bonds between the nitrogen atoms from en of [Cu(en)2(H3O)2]4+ fragments and the terminal oxygen atoms from the [Mo8O28]8-polyoxoanions.The electrochemical behavior of this compound has been studied in detail based on a solid bulk modified carbon paste electrode of compound(CPE).     

Extraction and Absolute Crystal Structure of Stachyose

The title compound stachyose(C24H42O21),a biologicaly active tetrasaccharide,was characterized by X-ray diffraction analysis.It crystallizes in the orthorhombic system,space group P21212 with C24H42O21,a = 23.8760(3),b = 12.71028(12),c = 10.81279(11) ,V = 3281.36(6) 3,Z = 4,Dc = 1.511 g/cm3,Mr = 746.58,F(000) = 1576,and μ = 1.230 mm-1.The final R = 0.0666 and wR = 0.1797 for 6298 observed reflections(I 2σ(I)).The molecular crystal structure of stachyose shows absolute stereochemistry of β-D-fructofuranosyl α-D-galactopyranosyl-(1→6)-α-D-galactopyranosyl-(1→6)-α-D-glucopyranoside.The molecule is composed of two α-D-galactoses,one α-D-glucose,and one β-D-fructose and sequentially linked as α-Gal(1→6) α-Gal(1→6) α-Glc(1→2) β-Fru.The title compound is stacked into a 3D layer structure through hydrogen bonds.NMR spectra data are also assigned.In the crystal packing,X-ray analysis indicates that there are two intramolecular and eleven intermolecular hydrogen bonds in this compound.     

Synthesis,Crystal Structure and Antitumor Activity of 4-(tert-butyl)-5-(1H-1,2,4-triazol-1-yl)-N-(2-hydroxy-3,5-diiodinebenzyl)-thiazol-2-amine

The title compound, 4-(tert-butyl)-5-(1H-1,2,4-triazol-1-yl)-N-(2-hydroxy-3,5-diiodinebenzyl)thiazol-2-amine, was synthesized via the reduction of 4-(tert-butyl)-5-(1H-1,2,4-triazol-1-yl)-N-benzylidene-thiazol-2-amine with Na BH4, and its crystal structure was determined by single-crystal X-ray diffraction. The compound crystallizes in monoclinic system, space group P21/c with a = 7.91944(19), b = 10.5250(3), c = 24.4985(6) , Z = 4, V = 2041.66(9) 3, Mr = 599.22, Dc = 1.949 Mg/m3, S = 1.120, μ = 3.203 mm-1, F(000) = 1152, the final R = 0.0283 and wR = 0.0592 for 3490 observed reflections(Ⅰ 2σ(Ⅰ)). X-ray analysis displays that the crystal water takes part in three intermolecular hydrogen bonds of O(2)–H(2A)···O(1), O(2)–H(2B)···N(1) and N(5)–H(5)···O(2), and an octatomic ring is formed via intramolecular hydrogen bond of O(1)–H(1A)···N(4). Furthermore, the Ⅰ···Ⅰ contacts are involved in stabilizing the overall three-dimensional network structure. The preliminary biological test shows the title compound has good antitumor activity with the IC50 value of 26 μM against the Hela cell line.     

Synthesis and Crystal Structure of a Di-μ_2-phenolic Bridged Binuclear Manganese(Ⅲ) Schiff Base Complex

A new complex [Mn(L)(NCS)]2·0.5CH3CN (H2L = N,N'-bis(chlorosalicylidene)-1,2-diaminoethane) has been synthesized,and its structure (C70H51Cl8Mn4N13O8S4,Mr = 1833.84) was determined by single-crystal X-ray diffraction analysis. The crystal belongs to the monoclinic system,space group C2/c with a = 25.883(2),b = 12.3320(13),c = 13.5951(16) ,β = 112.906(2),V = 3997.2(7) 3,Z = 2,Dc = 1.524 g/cm3,μ(MoKα) = 1.050mm-1,F(000) = 1852,S = 1.098,the final R = 0.0630 and wR = 0.1847 for 2542 reflections with Ⅰ 2σ(Ⅰ). The centrosymmetric title complex contains a dimer in which two distorted octahedral Mn(Ⅲ) centers are bridged equatorially by phenolic oxygen of the Schiff base ligand. The units of the complex are linked via weak C-H···N hydrogen bonds,leading to the formation of 1D chains along the b axis. The weak π-π packing interactions and weak intermolecular C(3)-H(3)···N(3) hydrogen bonds stabilize the crystal structure.     

Absolute Configuration of the Levocloperastine Fendizoate

Crystal structure of the levocloperastine fendizoate (C80H76Cl2N2O10, C20H25ClNO+· C20H13O4-) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic system, space group P1 with a = 10.1059(18), b = 11.957(2), c = 15.383(3) , α = 104.666(2), β = 90.9700(10), γ = 110.744(2)°, Z = 1, V = 1670.0(5) 3, Dc = 1.289 g/cm3, F(000) = 684, μ(MoKα) = 0.161 mm-1, Mr = 1296.33, the final R = 0.0343 and wR = 0.0676. The cations and anions are linked by the COO…NH hydrogen bonds of 2.709(3) and 2.690(3)  and COO…OH hydrogen bonds of 2.632(3) and 2.631(3) . The configuration of the only one chiral carbon atom in this compound is R(rectus).     

Synthesis and Crystal Structure of 3-（1-Ethyl-1H-indole-3-carbonyl）aminopropionic Acid

3-(1-Ethyl-1H-indole-3-carbonyl)aminopropionic acid has been synthesized by alkylation of 3-(1H-indole-3-carbonyl)aminopropionic acid methyl ester with bromoethane,follo-wed by saponifying and acidating,in 89.0% yield.Its crystal structure was gotten and determined by X-ray diffraction method.The crystal is of orthorhombic,space group P212121 with a = 8.9490(12),b = 11.1010(15),c = 13.0475(18) ,V = 1296.2(3) 3,Z = 4,Dc = 1.334 g/cm3,λ = 0.71073 ,μ(MoKα) = 0.095 mm-1,Mr = 260.29 and F(000) = 552.The structure was refined to R = 0.0306 and wR = 0.1445 for 2612 observed reflections with I 2σ(I).In the crystal structure,molecules are linked to each other through hydrogen bonds of N(2)-H(2)···O(1) and O(3)-H(3)···O(1),generating a three-dimensional network.     

Isolation, Crystal Structure and Inhibitory Activity against Magnaporthe Grisea of （2R,3R）-3,5,7-trihydroxyflavanone 3-Acetate from Myoporum Bontioides A. Gray

The title compound, (2R,3R)-3,5,7-trihydroxyflavanone 3-acetate, is a flavanonol derivative which was first isolated from Myoporum bontioides A. Gray and characterized by MS, NMR and CD spectra. In addition, the structure was determined by X-ray single-crystal diffraction analysis. It crystallizes in the triclinic lattice, space group P21 with a = 10.686(3), b = 6.862(2), c = 11.267(3) , β = 107.46(1), V = 788.3(4) 3, Z = 2, C17H16O7, Mr = 332.30, Dc = 1.400 g/cm3, μ(MoKα) = 0.110 mm-1, F(000) = 348, the final R = 0.0283 and wR = 0.0826 for 3428 independent reflections (Rint = 0.017) and 1500 observed ones (I > 2σ(I)). The structure consists of one flavone and one water molecule. The flavone molecules form a 1D column by the p…π stacking interactions and C–H…O hydrogen bonds. The weak intermolecular/intermolecular O–H…O hydrogen bonds observed in the crystal give further rise to a complicated network structure. Primary bioassay showed that the title compound has high inhibitory activity against Magnaporthe grisea with the EC50 values of 199.41 μg/mL.     

Synthesis and Crystal Structure of 3,3'-Bis(5-(N-(4-hydroxylphenyl)imidomethyl)- pyrrol-2-yl)pentane·2CH_3OH

3,3'-Bis(5-(N-(4-hydroxylphenyl)imidomethyl)pyrrol-2-yl)pentane 1 has been synthesized and characterized. The crystal of its methanol complex, 1·(CH3OH)2, belongs to the orthorhombic system, space group Pccn with a = 18.094(2), b = 11.6890(16), c = 13.3629(19) , V = 2826.3(7) 3, Z = 8, C14.5H18N2O2, Mr = 252.31, Dc = 1.186 g/cm3, F(000) = 1080 and μ(MoKα) = 0.080 mm-1. The final R = 0.0662 and wR = 0.1801 for 1908 observed reflections with I 2σ(I), and R = 0.0800 and wR = 0.1948 for all reflections. In the solid state, bridged by included methanol molecules, the molecules of compound 1 form interpenetrated grid structure through N–H···O and O–H···O hydrogen bonds.     

Synthesis,Bioactivity and Crystal Structure Analysis of Diisopropyl[（4-cyanopyrazol-3-ylamino）（2-hydroxyl-phenyl） methyl]phosphonate

The title compound,diisopropyl[(4-cyanopyrazol-3-ylamino)(2-hydroxylphenyl) -methyl] phosphonate was synthesized by the addition reaction of diisopropyl phosphite and N-(4-cyanopyrazole-3-yl) -2-hydroxylphenyl-imine. Its structure was characterized by IR,1H NMR,elemental analysis and single-crystal X-ray diffraction. The crystal belongs to the triclinic system,space group P1 with a = 9.1840(13) ,b = 9.2278(13),c = 12.1952(17) ,α = 93.846(2) ,β = 90.947(2) ,γ = 111.289(2) °,V = 959.9(3) 3,Dc = 1.309 g/cm3,Z = 2,μ(MoKa) = 0.173,F(000) = 400,the final R = 0.0414 and wR = 0.1196 for 2985 observed reflections(I > 2σ(I)) . The pyrazole and benzene moieties are approximately coplanar in each case. The dihedral angle between planes 1 and 2 is 82.99°. The crystal structure is stabilized by three intermolecular hydrogen bonds of O(1) -H(1) …O(2) ,N(2) -H(2) …N(3) and N(2) -H(2) …O(1) . Preliminary bioassay indicated that the title compound possessed antiviral activity to some extent.     

Synthesis and Crystal Structure of Ethyl 4-（2-Chloro-4-fluorophenyl）-6-hydroxy-3-oxo-1,3-dihydro-5-isobenzofurancarboxylate

The crystal structure of the title compound(C17H12ClFO5,Mr=350.72) was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/c,with a=7.693(1),b=15.767(1),c=12.986(1),β=97.23(1)°,V=1562.6(2)3,Z=4,Dc= 1.491 g/cm3,λ(MoKα)=0.71073,F(000)=720,μ(MoKα)=0.280 mm-1,R=0.0563 and wR=0.1674.A total of 3592 unique reflections were collected,of which 2462 with Ⅰ2σ(Ⅰ) were observed.Five-membered lactone rings and hydroxyl-substituted phenyl rings are approximately coplanar with their dihedral angle of 4.1°.The dihedral angle between two different phenyl rings is 71.3°.To our interest,intramolecular O(1)-H(1)···O(4) hydrogen bonds could be found in each molecule.Intramolecular hydrogen bonds and intermolecular van der Waals force contribute to the stability of the structure.     

Hydrothermal Synthesis and Crystal Structure of a One-dimensional Coordination Polymer Constructed from Bicapped Pseudo-Keggin Cluster:(Et_3N)_(0.5)(en)_2[SiMo_(12)O_(40)(VO)_2]·4H_2O

A new pseudo Keggin-type bicapped compound(Et3N)0.5(en)2[SiMo12O40(VO)2]·4H2O(Et3N=triethylamine,en=ethylenediamine) has been hydrothermally synthesized and characterized by IR,elemental analysis,TG and X-ray crystallography.The title compound crystallizes in monoclinic,space group P21/n with a=17.576(2),b=13.535(1),c=21.587(2),β=103.790(10)°,V=4987.3(8)3,Z=4,Dc=2.925 Mg/m3,Mr=2196.12,F(000)=4148,μ=3.400 mm-1,R=0.0379 and wR=0.1219.The most remarkable structural feature of the compound is that the clusters represent bicapped pseudo-Keggin structure and are linked one by one through V-O-V bonds forming an infinite 1D chain.Furthermore,such chains are interconnected in a cross-like arrangement through multiform hydrogen bonds to yield a 3D supramolecular network.     

Semi-synthesis and Crystal Structure of Sophoridine N-oxide

Sophoridine N-oxide was synthesized and characterized by 1H-NMR,EI-MS,IR and elemental analysis,together with X-ray single-crystal diffraction analysis,and its crystal structure was reported for the first time.The crystal belongs to the orthorhombic system,space group P212121 with a = 8.321(2),b = 15.650(3),c = 24.352(5) ,V = 3171.1(11) 3,Z = 8,Dc = 1.258 g/cm3,λ(CuKα) = 1.54178,F(000) = 1440,the final R = 0.0351 and wR = 0.0970.The crystal structure shows Sophoridine N-oxide crystallizes with two host molecules of similar conformation and four water solvent molecules in the asymmetric unit.In the crystal structure,intermolecular O-H…O hydrogen bonds link the constituent molecules into a 2D layer structure,which further extends to a 3D supramolecular architecture via Van der Waals interactions and intermolecular O-H…O hydrogen bonds.     

Syntheses and Crystal Structures of 3-Carboxylsalicylidenefurfurylimine And Its Trinuclear Nickle(Ⅱ) Complex

A Schiff base ligand(H2CSF,C13H11NO4,1) derived from 3-carboxylsalicylaldehyde and furfurylamine,and its trinuclear complex [Ni3(CSF)2(CH3COO)2(DMF)2(H2O)2](2) were synthesized.Compound 1 was characterized by elemental analysis,1H NMR,IR,MS and X-ray diffraction analysis.The crystal of 1 belongs to the monoclinic system,space group P21/c with a = 8.472(2),b = 19.743(5),c = 7.2300(18) ,β = 110.278(4)°,V = 1134.4(5) 3,Z = 4,Mr = 245.23,Dc = 1.436 g·cm-3,μ = 0.108 mm-1,F(000) = 512,λ = 0.71073 ,the final R = 0.0440 and wR = 0.1199 for 1426 observed reflections(I 2σ(I)).In the crystal of 1,there exist intramolecular hydrogen bonds and weak intermolecular C-H···O hydrogen bonds.Compound 2 was characterized by elemental analysis,IR,TG and X-ray diffraction analysis.The crystal of 2 is of triclinic system,space group P1 with a = 10.1237(17),b = 10.4086(18),c = 10.4884(18) ,α = 82.528(2),β = 67.339(2),γ = 83.010(2)°,V = 1008.1(3) 3,Z = 1,Mr = 962.87,Dc = 1.586 g·cm-3,μ = 1.463 mm-1,F(000) = 498,λ = 0.71073 ,the final R = 0.0517 and wR = 0.0805 for 2065 observed reflections(I 2σ(I)).The geometry of the trinuclear molecule is centrosymmetric,in which every Ni(Ⅱ) ion is coordinated in a slightly distorted octahedron.The three Ni(Ⅱ) ions are arranged in a straight line.The two CSF2-ions act as NOO tridentate ligands with the phenolate and carboxylate oxygen as bridging atoms.The coordination atoms of CSF2-anions and water molecules are coordinated on the equatorial plane,while the two bridging acetate ions and two DMF are trans-coordinated on the apical sites.     

Crystal Structure of a Ternary Copper(Ⅱ) Complex of N,N'-(p-Xylylene)dialanine Acid and 1,10-Phenanthroline

The compound [Cu2(bpy)2(PDIAla)(H2O)2](ClO4)2·H2O(H2PDIAla = N,N'-(p-xylylene)dialanine,bipy = 2,2'-bipyridine) 1 has been synthesized and structurally determined by single-crystal X-ray diffraction,elemental analyses and IR spectroscopy.The crystal belongs to the monoclinic system,space group P21 with a = 10.9772(6),b = 18.5464(9),c = 11.0790(6) ,β = 116.3110o,V = 2021.87(18) 3,Z = 2,Dc = 1.594 Mg/m3,Mr = 970.70,μ = 1.260 mm-1,F(000) = 996,λ(MoKα) = 0.71073 ,the final R = 0.0400 and wR = 0.1050 for all observed reflections.In the structure,the O(5)-H(52)···O(4) hydrogen bonding between aqua ligand and carbonyl oxygen of the H2PDIAla ligand along the c axis produce hydrogen-bonded helices which are assembled along the b axis through O(61)-H(61)···O(2) and N(6)-H(6N)···O(2) interactions to form 2-D layers that are further linked by π···π interactions between bpy ligands to yield a three-dimensional supramolecular network.     

Synthesis,Crystal Structure,and Biological Activity of 4-Chlorobenzaldehyde (2-trifluoromethylTrifluoromethyl-5,6,7,8-tetrahydrobenzo[4 ,5]-thieno[2,3-d]pyrimidin-4-yl)hydrazone Monohydrate

The novel title compound 4-chlorobenzaldehyde (2-trifluoromethyl-5,6,7,8- tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)hydrazone monohydrate (C18H14ClF3N4SH2O, Mr = 428.86) has been synthesized by a condensation reaction of 4-chlorobenzaldehyde with (2-trifluoromethyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)hydrazine, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21/c with a = 7.4252(7), b = 26.344(2), c = 10.3095(9) , = 109.407(2)°, V = 1902.0(3) 3 , Z = 4, Dc = 1.498 g/cm3 , μ = 0.356 mm-1 , F(000) = 880, the final R = 0.0564 and wR = 0.1681 for 2343 observed reflections with I > 2 (I). X-ray diffraction analysis reveals that the title hydrazone molecule is nearly planar except for the cyclohexene and trifluoromethyl moieties. In the crystal packing, the molecules form stacks by a three-dimensional framework, which results from intermolecular N(3)-H(3)···O(1), O(1)-H(1B)···N(2), O(1)- H(1B)···N(4) and O(1)-H(1A)···F(1) hydrogen bonds via water molecules together with π-π stacking interactions. Molecular geometry of the title compound in the ground state optimized by B3LYP functional with 6-311G** basis sets indicates that the calculations are in agreement with the experimental data. The preliminary bioassay suggested that the title compound exhibits relatively good fungicidal activity against Fusarium oxysporium f.sp.vasinfectum and Dothiorella gregaria.     

Structural Investigation, Quantum Mechanical Study and Hirshfeld Surface Analysis of One Novel Adduct Based on Aminopyridinium and Biphenyl-2,4'-dicarboxylate

One novel adduct based on aminopyridinium and biphenyl-2,4′-dicarboxylate, C5H7N2+·C14H9O4-, has been synthesized and characterized by X-ray structural study. The compound crystallizes in trigonal, space group P32 with a = 9.2886(16), b = 9.2886(16), c = 16.746(6) , γ = 120°, V = 1251.2(5) 3, C19H16N2O4, Mr = 336.34, Dc = 1.339 g/cm3, μ(MoKα) = 0.095 mm-1, F(000) = 528, Z = 3, the final R = 0.0438 and wR = 0.1119 for 3097 observed reflections (Ⅰ > 2σ(Ⅰ)). Its electronic structure was calculated at the RHF/6-31G(d) level and a detailed analysis of intermolecular interactions was used by Hirshfeld surface and fingerprint plot. Intermolecular N-H…O hydrogen bonds link two components generating R22(8) rings which are linked into three one-dimensional chains in the [100], [010] and [110] directions, and these chains are finally arranged into a three-dimensional framework by hydrogen bonds. Investigation of intermolecular interactions via Hirshfeld surface analysis reveals that the close contacts are mainly associated with the classical hydrogen bonding interactions. The HOMO-LUMO energy gap of the compound indicates a higher kinetic stability.     

Syntheses and Crystal Structures of Two New Binary Cocrystals of 3-Methyl-4-nitro-pyridine-N-oxide with o-Nitrobenzoic Acid and 3,5-Dinitrosalicylic Acid

Two new binary cocrystals formulated as POM·NBA 1 and POM·DNSA 2 (POM = 3-methyl-4-nitro-pyridine-N-oxide, NBA = o-nitrobenzoic acid, DNSA = 3,5-dinitrosalicylic acid) have been successfully synthesized and characterized by elemental analysis, IR and X-ray single- crystal diffraction analysis. The crystal of 1 crystallizes in triclinic, space group P1, with a = 7.621(4), b = 7.816(4), c = 11.702(5) , α = 87.957(10), β = 83.642(10), γ = 81.535(10)o, C13H11N3O7, Z = 2, Mr = 321.25, V = 685.1(6) 3, Dc = 1.557 g/cm3, F(000) = 332, μ = 0.129 mm-1, the final R = 0.0632 and wR = 0.0831. The crystal of 2 crystallizes in monoclinic, space group P21/c with a = 14.910(9), b = 5.904(3), c =19.321(12) , β = 110.583(10)o, C13H10N4O10, Z = 4, Mr = 382.25, V = 1592.1(16) 3, Dc = 1.595 g/cm3, F(000) = 784, μ = 0.140 mm-1, the final R = 0.0598 and wR = 0.1589. Further structure analysis reveals that the POM with NBA and DNSA molecules in 1 and 2 are linked into 3D structures by the combination of strong O–H…O and weak C–H…O hydrogen bonds, π…π stackings and diverse short contacts, in which different C–H…O weak hydrogen bonds may play a key role in constructing the network structures.     

Hydrothermal Synthesis and Crystal Structure of a New Polyoxovanadate: [Mn(en)3]2en0.5[HV8VV8IVO38(Cl)]·4.5H2O (en = Ethylenediamine)

A new compound has been synthesized under hydrothermal conditions and characterized by IR, elemental analysis, XPS and single-crystal X-ray diffraction analysis. The title compound [Mn(en)3]2en0.5[HV16O38(Cl)]·4.5H2O crystallizes in monoclinic, space group C2/c, with a = 17.016(4), b = 18.858(4), c = 18.872(4) (A), β = 93.667(4)°, V = 6043(2) (A)3, Z = 4, Dc = 2.242 g/cm3, Mr = 2040.12, F(000) = 4020, μ = 2.895 mm-1, Rint = 0.0921, R = 0.0649 and wR = 0.1325. Single-crystal X-ray structure analysis indicates that the title compound consists of a polyanion [HV8VV8IVO38(Cl)]4( cage, two [Mn(en)3]22 cations, four and a half lattice waters and a half ethylenediamine. In addition, intermolecular O-H…N,O-H…O and C-H…O and C-H…O hydrogen bonds link the molecules together to form a three-dimensional structure.     

Formation and Crystal Structure of 1-（N-tert-butyloxycarbonyl-L-prolyl）-1,3-dicyclohexylurea

The title compound 1-(N-tert-butyloxycarbonyl-L-prolyl)-1,3-dicyclohexylurea formed in the coupling reaction of N-Boc-L-proline and n-butyl amine activated by DCC as an unexpected product was characterized through IR,1H NMR,13C NMR and HRMS spectra as well as single-crystal X-ray diffraction analysis.The crystal(C23H39N3O4,Mr = 421.57) belongs to the orthorhombic system,space group P212121,a = 10.8990(5),b = 12.2153(6),c = 18.8102(9) ,V = 2504.3(2) 3,Z = 4,Dc = 1.118 g/cm3,λ(MoKα) = 0.71073 ,μ = 0.076 mm-1,F(000) = 920,the final R = 0.0572 and wR = 0.1521 for 3564 observed reflections with I > 2σ(I).An intramolecular hydrogen bond N(3)-H…O(2) is observed.     

Analysis of Intra-and Intermolecular Hydrogen Bonds and Quantum Chemical Calculations on 1-(3-Fluorobenzoyl)-3-(4-trifluoromethylphenyl) thiourea

1-(3-Fluorobenzoyl)-3-(4-trifluoromethylphenyl)thiourea, C_(15)H_(10)F_4N_2OS, 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) ?, b = 106.06(2)°, V = 2971(6) ?~3, Z = 8, D_c=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 R_2~2(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 R_2~2(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.