Crystal Structure,Thermal Behavior and Magnetic Properties of a New Copper（Ⅱ） Complex Based on Biphenyl-2,5,2＇,5＇-tetracarboxylic Acid

A new coordination polymer,[Cu2(bptc)(2,2'-bpy) 2(H2O)]·H2O(2,2'-bpy = 2,2'-bipyridine,H4bptc = biphenyl-2,5,2',5'-tetracarboxylic acid) ,has been synthesized under hydrother-mal conditions. The structure was characterized by single-crystal X-ray diffraction,elemental analysis,IR spectra and thermogravimetric analysis. It crystallizes in triclinic,space group P1 with a = 10.6447(12) ,b = 11.0191(12),c = 16.1253(18) ,α = 79.538(2),β = 88.0720(10) ,γ = 61.6650(10) °,V = 1634.1(3) 3,C36H26Cu2N4O10,Mr = 801.69,Z = 2,Dc = 1.629 g/cm3,μ(MoKα) = 1.370 mm-1,F(000) = 816.0,R = 0.0418 and wR = 0.1135 for 4416 observed reflections with I > 2σ(I) . X-ray analysis shows that the title complex exhibits 1D wavelike [Cu2(bptc) ]n chains with two types of diamond-shaped pores. These 1D chains are linked into a 3D supramolecular structure via O-H···O,C-H···O interactions and weak π···π stacking interactions. There exist H-bonded helices in a right-and left-handed sequence by turns in a 2D layer. Moreover,thermal stability has been studied and magnetic measurements show antiferromagnetic interactions for this complex.     

Synthesis and Crystal Structure of an Infinite Sandwich-type Cu（I） Coordination Polymer： {[Cu（abpy）_2]（H_3bptc）·（H_2O）}_n Constructed by a Tetracarboxylic Acid

The title compound {[Cu(abpy)2](H3bptc)·(H2O)}n, an ion-pair complex of [Cu(abpy)2]+ with [(H3bptc)]- (abpy = 3,3'-dimethyl-2,2'-bipyridine and H4bptc = 1,1'-biphenyl-2,2',3,3'-tetracarboxylic acid), has been synthesized by a hydrothermal reaction, and its structure was deter- mined by X-ray diffraction and characterized by elemental analysis and IR spectrum. The crystal is of triclinic, space group P1 with a = 8.4955(12), b = 15.164(2), c = 15.303(2), α = 105.704(3), β = 97.374(3), γ = 96.764(3)o, CuC40H35N4O9, Mr = 779.26, V = 1857.9(4)3, Dc = 1.393 g/cm3, F(000) = 808, μ = 0.649 mm-1, S = 1.026 and Z = 2. The final R = 0.0493 and wR = 0.1034 for 4026 observed reflections with I > 2σ(I). The copper(I) coordination polymer demonstrates a 3-D sandwich-type structure containing 2-D double H3bptc-chain layers intercalated with the [Cu(abpy)2]+ layers by extensive hydrogen bonding interactions.     

Synthesis and Crystal Structure of a New Lead Coordination Polymer： [Pb（L）（1,4-ndc）]

The title coordination polymer, [Pb(L)(1,4-ndc)] 1 (L = 2-(4-fluorophenyl)-1Himidazo[4,5f1,10]phenanthroline, 1,4-ndc = naphthalene-1,4-dicarboxylic acid), has been obtained by using hydrothermal synthesis and characterized by elemental analysis, IR and singlecrystal X-ray diffraction. It crystallizes in monoclinic, space group P21/c with a = 10.1043(11), b = 14.3162(15), c = 17.6061(18), β = 95.3990(10)°, V = 2535.5(5)3, Z = 4, C31H17FN4O4Pb, Mr = 735.68, Dc = 1.927 g/cm3, F(000) = 1416, μ(MoKa) = 6.709 mm-1, R = 0.0201 and wR = 0.0489. The 1,4-ndc dianions link neighboring Pb(II) atoms in a bis-chelating mode, yielding a one-dimensional chain structure along the c axis. The C–H···π interactions between the carbon atom of L ligand and the benzene ring of 1,4-ndc lead the one-dimensional chains to form a two-dimensional supramolecular layer. The π-π interactions between L ligand and 1,4-ndc ligand make the two-dimensional layers generate a three-dimensional supramolecular architecture. Additionally, the N–H···O hydrogen bonds further stabilize the structure of 1.     

Hydrothermal Synthesis and Crystal Structure of a Manganese(II) Coordination Polymer with 1,1′-Biphenyl-2,2′,6,6′-tetracarboxyl Acid and 2,2′:6,2′′-Terpyridine Ligands

The title compound {[Mn(H2BPTC)(tpy)(H2O)]·(H2O)3}n (1, H4BPTC = 1,1′- biphenyl-2,2′,6,6′-tetracarboxylic acid, tby = 2,2′:6,2′′-terpyridine) has been synthesized by the hydrothermal reaction, and its structure was determined by X-ray diffraction and characterized by elemental analysis, IR spectrum and thermogravimetric analysis. The crystal is of monoclinic, space group P21/c with a = 10.971(2), b = 20.776(4), c = 14.332(3) , β = 109.25(3)o, MnC31H27N3O12, Mr = 688.50, V = 3084.1(10) 3, Dc = 1.483 g/cm3, F(000) = 1420, μ = 0.498 mm-1, S = 1.066 and Z = 4. The final refinement gave R = 0.0447 and wR = 0.1103 for 5107 observed reflections with I > 2σ(I). The title complex has a {[Mn(H2BPTC)(tpy)(H2O)]}n chain structure, and the hydrogen bonding interactions make it more stable. Each chain is further connected to the adjacent ones through π···π, C-H···π and rich hydrogen bonds to form a metal-organic coordination polymer.     

Synthesis and Crystal Structure of a New Iron Complex with Cyclic Water Hexamers [Fe(CDTA)(H_2O)]·[Fe(1,10-phen)_3]·10H_2O·2OH

The title complex [Fe(CDTA)(H2O)]·[Fe(1,10-phen)3]·10H2O·2OH (CDTA = transcyclohexane-1,2-diamine-N,N,N,N′-tetraacetate) has been prepared and characterized by single-crystal X-ray diffraction analysis. The crystal adopts space group P with a = 12.793(4), b = 14.104(5), c = 17.880(5), V = 2792.2(1)3, Dc = 1.459 g/cm3, C50H66Fe2N8O21, Mr = 1226.81, F(000) = 1284, μ = 0.604 mm-1, Z = 2, R = 0.1055 and wR = 0.2581 for 8675 observed reflections (I > 2σ(I)). X-ray crystallography analysis exhibits that the title compound consists of two crystallographically independent molecules [Fe(CDTA)(H2O)] and [Fe(1,10-phen)3], and they are connected through O-H···O hydrogen bonds and π···π stacking interactions forming a 3D supramolecular structure. Interestingly, there is a cyclic water hexamer with chair conformation in this complex.     

Synthesis, Structure and Topological Analysis of a New Zinc（Ⅱ） Complex [Zn2（bptc）（bpe）（H2O）]n

A novel zinc coordination polymer,[Zn 2 (bptc)(bpe)(H 2 O)] n (1,H 4 bptc=3,3,4,4-benzophenonetetracarboxylate,bpe=1,2-bis(4-pyridyl) ethane),has been prepared under hydrother-mal conditions.The crystal structure is of monoclinic,space group C/2c with a=27.50(2),b=6.207(4),c=16.233(11),β=107.522(14)°,V=2642 (3)3,C 29 H 22 N 2 O 11 Zn 2,M r=705.27,Z=4,D c=1.773 g/cm 3,F(000)=1432,μ=1.887 mm-1,R=0.0421 and wR=0.1049 for 2594 observed reflections (I > 2σ(I)).X-ray single-crystal diffraction analysis shows that 1 features two-dimensional [Zn 2 (bptc)(H 2 O)] layers,which are further linked by the bpe ligands to give rise to a three-dimensional pillar-layered structure.According to the topology analysis,this framework can be simplified into a (4,6)-connected (4 4 ·6 2)(4 4 ·6 10 ·8) network.     

Synthesis,Crystal Structure and Luminescent Properties of a Mn（Ⅱ） Complex Constructed from 2,2＇-Bibenzimidazole

A new complex associated with Mn ion,[Mn(Hbibm)(SO4)]·0.5H2O(1,Hbibm= 2,2'-bibenzimidazole),was prepared under solvothermal conditions,and characterized by single-crystal X-ray diffraction,elemental analysis and IR spectra.The complex belongs to the triclinic system,space group P1 with a=8.9250(5),b=12.8022(8),c=13.3505(8),α=66.614(2),β= 72.567(2),γ=80.627(2)°,V=1334.1(1)3,Z=1,Dc=1.565 g/cm3,S=0.996,μ=0.628 mm-1,F(000)=644,R=0.0447 and wR=0.0586 for 5155 observed reflections(Ⅰ > 2σ(Ⅰ)).Complex 1 is a mononuclear Mn(II) complex.The π-π interactions and interchain hydrogen-bonding interactions further extend the mononuclear for 1,generating a 3D supramolecular architecture.Complex 1 shows strong blue fluorescent emissions in the solid state upon 395 nm photo-excitation at room temperature.     

Synthesis and Crystal Structure of a New Complex [Cd（C20H14N4）2Cl2]

The title compound [Cd(C20H14N4)2Cl2] 1 was synthesized via the hydrothermal reaction of CdCl2·7H2O and NaOH with 1,3-bis(benzimidazol-2-yl)benzene (BMB), and characterized by elemental analysis and infrared spectra. The crystal of 1 crystallizes in monoclinic, space group C2/c with a = 21.021(6), b = 9.489(3), c = 18.302(6), β = 108.686(6)o, V = 3458.2(19)3, Z = 4, C40H28CdN8Cl2, Mr = 804.01, Dc = 1.544 g/cm3, F(000) = 1624 and μ(MoKα) = 0.829 mm-1. The final R = 0.0306 and wR = 0.0779 for 3334 observed reflections with I > 2σ(I) and R = 0.0796 and wR = 0.0360 for all data. The cadmium atom is four-coordinated by the BMB ligands and Cl atom with a tetrahedral geometry. The extensive N-H···N hydrogen bonding interactions are observed in the structure, which further extend the [Cd(C20H14N4)2Cl2] units into a 1D structure. The thermogravimetric analysis measurement showed that compound 1 has thermal stability as no strictly clean weight loss step occurred below 425 ℃.     

Synthesis, Crystal Structure and Antibacterial Activity of a New Ternary Copper（Ⅱ） Complex with 2,6-Pyridinedicarboxylic Acid and 1,10-Phenanthroline

A new ternary copper(II) complex,[C 43 H 27 Cu 2 N 7 O 5 ]·[C 14 H 6 CuN 2 O 8 ]·6.5H 2 O,has been synthesized by the reaction of copper sulfate,2,6-pyridinedicarboxylic acid and 1,10-phenanthroline (phen),and characterized by elemental analysis,IR,UV and X-ray single-crystal diffraction.It crystallizes in triclinic,space group P1,with a=14.379(5),b=15.510(5),c=15.835(6),α=78.567(6),β=63.594(6),γ=81.287(6)°,V=3092.1(19)3,C 57 H 46 Cu 3 N 9 O 19.5,M r=1359.54,Z=2,D c=1.446 Mg/m 3,λ(MoKα)=0.71073,μ=1.101 mm-1,F(000)=1362,S=1.071,the final R=0.0718 and wR=0.11960 for 10705 observer reflections (I > 2σ(I)).The structure unit of the title complex consists of a mononuclear part and a di-nuclear part,and the three copper ions show three coordination modes.Each 6-coordinated geometry of the Cu atom is a distorted octahedral coordination geometry.The 3D supramolecular system is formed by the hydrogen bond O-H···O and π-π stacking interaction between neighboring single cells.The antibacterial activity of the title complex is also studied.     

Crystal Structure of 6,6＇-（3,3＇,5,5＇-Tetra-tert-butylbiphenyl-2,2＇-diyl）bis（oxy）didibenzo-[d,f]-[1,3,2]dioxaphosphepine

The title complex,6,6-(3,3,5,5-tetra-tert-butylbiphenyl-2,2-diyl)bis(oxy)di-di-benzo[d,f]-[1,3,2] dioxaphosphepine(C52H56O6P2·C6H14,Mr = 881.99),was synthesized,and the structure was determined by X-ray single-crystal diffraction.The crystal belongs to the orthor-hombic system,space group Pbca,with a = 11.8400(13),b = 25.381(3),c = 34.243(4) ,V = 10290(2)3,Z = 8,Dc = 1.139 g/cm3,μ = 0.131 mm-1,T = 152(2) K,F(000) = 3768,the final R = 0.0773 and wR = 0.1820 for 9721 observed reflections with I > 2σ(I).The neighboring two molecules form a dimmer by face-to-face π…π interactions.     

A Lanthanide-transition Metal Coordination Polymer：{[CuEu（Hbidc）_2（H_2O）_4]·H_2O}_n（H_3bidc=1H-benzimidazole-5,6-dicarboxylic Acid）

The title complex 1,{[CuEu(Hbidc)2(H2O)4]·H2O}n(H3bidc = 1H-benzimidazole-5,6-dicarboxylic acid),has been solvothermally synthesized and structurally characterized by single-crystal X-ray diffraction.Complex 1 crystallizes in triclinic,space group P1,with a = 7.791(2),b = 12.058(3),c = 12.109(3),α = 82.189(5),β = 72.407(5),γ = 89.184(4)°,V = 1073.7(5)3,C18H18CuEuN4O13,Mr = 713.86,Dc = 2.208 g/cm3,μ(MoKα) = 3.967 mm-1,F(000) = 700,GOOF = 0.950,Z = 2,the final R = 0.0531 and wR = 0.1068 for I > 2σ(I).Complex 1 possess a tape-like chain structure consisting of Eu2C8O4 and Cu2Eu2C18N4O4 metallic rings alternatively arranged and is the first 3d-4f heterometallic complex based on the 1H-ben-zimidazole-5,6-dicarboxylato ligand(Hbidc).Plenty of hydrogen-bonding and π...π stacking interactions connect the 1D chains to construct a 3D supramolecular architecture.     

Synthesis and Crystal Structure of a New Complex [Cu（C_（14）H_9O_3）_2（C_5H_5N）_2（C_2H_5OH）_2]

The title compound of Cu(C14H9O3)2(C5H5N)2(C2H5OH)2(1) was synthesized via the hy- drothermal reaction of CuCl2·2H2O and 9-hydroxy-fluorene-9-carboxylic acid(HHF) with pyridine, and characterized by elemental analysis and infrared spectra. The crystal belongs to triclinic, space group P1 with a = 8.8302(12), b = 10.1625(14), c = 12.2708(17), α = 86.207(2), β = 69.562(2), γ = 64.932(2)o, V = 930.3(2) 3, Z = 1, Mr = 764.30, Dc = 1.364 g/cm3, F(000) = 399, S = 1.059 and μ(MoKα) = 0.644 mm-1. The final R = 0.0459 and wR = 0.1274 for 3414 observed reflections with I 2σ(I). The copper atom is six-coordinated by two oxygen atoms from two different 9-hydroxy-fluorene-9-carboxylate ligands, two pyridine nitrogen atoms and two ethanol oxygen atoms, forming a distorted octahedral coordination geometry. The extensive O–H···O hydrogen bonding connects the molecules to form a one-dimensional chain structure. Between adjacent one-dimensional chains, a two-dimensional layered structure was formed by fluorene ring π-π packing interaction. Between the layers, a three-dimensional structure was formed through the π-π packing interaction of the pyridine ring. Moreover, the thermal stability and photoluminescent property of the complex has been investigated.     

Syntheses,Crystal Structures and Properties of Co（Ⅱ） and Cu（Ⅱ） Complexes with 5-Nitro-1,2,3-benzenetricarboxylic Acid

Two new coordination polymers,{[Co(O2N-Hbtb)(phen)(H2O)3]·2H2O}n 1 and {[Cu3(O2N-btb)2(bipy)2(H2O)4]·4H2O}n 2(O2N-H3btb=5-nitro-1,2,3-benzenetricarboxylic acid,phen=1,10-phenanthroline,bipy=2,2'-bipyridine),were prepared through hydrothermal reactions of Co(Ⅱ) or Cu(Ⅱ) salt with O2N-H3btb in the presence of different auxiliary N-donor ligands.Their crystal structures were determined by single-crystal X-ray diffraction analysis and further characterized by elemental analysis and IR spectroscopy.In the two complexes,O2N-H3btb ligand acts as monodentate and bis-monodentate modes,respectively.Complex 1 displays a two-dimensional layered structure through the inter-and intramolecular hydrogen bonding interactions while complex 2 has an O2N-btb bridged one-dimensional chain which is extended into a three-dimensional network by hydrogen bonding interactions.The magnetic properties of complex 2 are investigated over the temperature range of 2～300 K and ferromagnetic interactions are observed.     

Synthesis and Crystal Structure of a New Mixed-ligand Nickel（Ⅱ） Coordination Polymer： [Ni（L）（cis-1,4-chdc）]n·1.25nH2O

A new one-dimensional Ni(II) coordination polymer [Ni(L)(cis-1,4- chdc)]n?1.25nH2O has been synthesized under hydrothermal conditions by using 1,4-cyclohexanedicarboxylic acid (1,4-H2chdc) and 2-(3-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline (L). Crystallographic data for the compound: triclinic, space group P with a=8.777(2), b=10.662(2), c=13.799(3), α=89.480(4), β=73.933(3), γ=81.980(4)°, V=1228.2(5)3, Z=2, C27H22.50FN4NiO5.25, Mr=568.70, Dc=1.527 g/cm3, F(000)=583, μ(MoKa)=0.846 mm-1, R=0.0634 and wR=0.1465. Neighboring Ni(II) atoms are linked by the cis-1,4-chdc ligands to generate a one-dimensional chain structure. The π-π interactions between the L ligands of neighboring chains led to the formation of a two-dimensional supramolecular layer. The elemental analysis, IR spectrum and TG of the compound have been studied.     

Synthesis,Crystal Structure and Luminescence of a Novel One-dimensional Silver（Ⅰ）Sulfonate Complex with Pyrazine Ligand

The title complex,[Ag 2 (L1) 2 (Pyr)·2.5H 2 O] 1 (L1=6-amino-1-naphthalenesulfonate anion,Pyr=pyrazine),has been synthesized and characterized by single-crystal X-ray diffraction analysis.It crystallizes in triclinic,space group P1,with a=7.339(5),b=13.105(5),c=14.097(5),α=84.377(5),β=76.921(5),γ=79.628(5)°,V=1296.7(11) 3,C 48 H 50 Ag 4 N 8 O 17 S 4,M r=1570.68,Z=1,D c=2.011 g/cm 3,μ=1.732 mm-1,F(000)=782,S=1.148,the final R=0.0436 and wR=0.1181 for 4130 observer reflections (I > 2σ(Ⅰ)).Compound 1 shows a rare one-dimensional (1D) double chain,and the chains are further connected through secondary bonding,hydrogen bonds,and π-π interactions to generate a three-dimensional (3D) supramolecular structure.The luminescent property of 1 was also studied in the solid state at room temperture.     

Ionothermal Syntheses and Crystal Structures of Two Cobalt（Ⅱ） Compounds：Co（2,2＇-bpy）_2Br_2 and Co（1,10-phen）_2Br_2

Two cobalt(Ⅱ) compounds,Co(2,2-bpy) 2 Br 2 (1,2,2-bpy=2,2-bipyridyl) and Co(1,10-phen) 2 Br 2 (2,1,10-phen=1,10-phenanthroline),have been prepared under ionothermal reactions using the 1-propyl-3-methylimidazolium bromide ionic liquid solvent.Single-crystal X-ray analyses reveal that 1 crystallizes in a monoclinic space group P2 1 /c,with a=8.5509(13),b=14.804(2),c=15.650(2),β=97.119(2) o,V=1965.8(5) 3,Z=4,C 20 H 16 Br 2 N 4 Co,M r=531.12,D c=1.795 g/cm 3,μ=4.950 mm-1,F(000)=1044,the final R=0.0467 and wR=0.0736 for 2291 observed reflections with I > 2σ(Ⅰ).Complex 2 crystallizes in a monoclinic space group P2 1 /n,with a=10.4237(8),b=16.8657(12),c=12.4945(9)b,β=102.110(1) o,V=2147.7(3) 3,Z=4,C 24 H 16 Br 2 N 4 Co,M r=579.16,D c=1.791 g/cm 3,μ=4.540 mm-1,F(000)=1140,the final R=0.0431 and wR=0.1042 for 3470 observed reflections with I > 2σ(Ⅰ).The mononuclear molecules of 1 are linked by the C-H···Br hydrogen bonds and π-π interactions to form a three-dimensional supramolecular framework structure.The C-H···Br hydrogen bonds and π-π interactions link the mononuclear molecules of 2 to give a two-dimensional layer structure.     

Synthesis and Crystal Structure of a New Two-dimensional Manganese Coordination Polymer： [Mn（L）（1,4-bdc）]

A new coordination polymer,[Mn(L)(1,4-bdc)] (L=11-fluoro-dipyrido[3,2-a:2,3-c]phenazine,1,4-bdc=benzene-1,4-dicarboxylate),has been synthesized through the hydrothermal method and characterized by elemental analysis,IR and single-crystal X-ray diffraction.It crystalli-zes in triclinic,space group P1 with a=9.7544(9),b=10.8254(10),c=11.5288(10),α=114.1300(10),β=96.6110(10),γ=105.0390(10)°,V=1038.62(16)3,Z=2,C 26 H 13 FMnN 4 O 4,M r=519.34,D c=1.661 g/cm 3,F(000)=526,μ(MoKa)=0.691 mm-1,R=0.0405 and wR=0.0977.The 1,4-bdc dianions link the neighboring Mn(II) atoms to yield a two-dimensional layer structure.The L ligands are attached on both sides of the layer.The π-π interactions between the L ligands of neighboring layers result in a three-dimensional supramolecular architecture.     

Synthesis and Crystal Structure of a Luminescent Compound 5-（1H-benzoimidazol-2-yl）- 3H-[ 1,2,3 ] triazole-4-carboxylic Acid

The title compound, 5-(1H-benzoimidazol-2-yl)-3H-[1,2,3]triazole-4-carboxylic acid (C10H7N5O2·C3H7NO, Mr=302.30), has been synthesized and characterized by FT-IR and ESI-MS, 1 H-NMR spectroscopy and X-ray single-crystal diffraction. Crystal structure of the title compound was grown from DMF by slow diffusion at room temperature. Crystal data: orthorhombic structure, space group Pna21 with a=6.9635(3), b=19.4398(7), c=30.6165(12), V=4144.5(3)3, Z=12, Dc=1.454 g/cm 3, μ(MoKα)=0.108 mm-1, and F(000)=1896. The structure was refined to R=0.0450 and wR=0.0975 for 3578 observed reflections with I>2σ(I). The intermolecular hydrogen bonds and π-π stacking further stabilize the structure.     

Cadmium（Ⅱ） Nitrite Complex Based on the Bis（2-benzimidazole） and Aromatic Carboxylate Ligands

A new cadmium(Ⅱ) nitrite complex Cd2(H2C3PIm)2(BDC)(NO2)2(1,H2C3PIm = 2,2'-(1,3-propanediyl)bis(1H-benzimidazole),H2BDC = 1,4-benzenedicarboxylic acid) has been synthesized by solvothermal reaction in formamide,and its structure(C42H36Cd2N10O8,Mr = 1033.61) was determined by single-crystal X-ray diffraction analysis.The crystal belongs to the monoclinic system,space group P21/n with a = 0.9859(5),b = 0.8936(5),c = 2.3188(5) nm,β = 97.576(5)°,V = 2.025(16) nm3,Z = 2,Dc = 1.695 g/cm3,μ(MoKα) = 1.118 mm-1,F(000) = 1036,S = 1.017,the final R = 0.0304 and wR = 0.0752 for 3761 reflections with I > 2σ(I).The centrosymmetric complex 1 contains a dimer in which two distorted octahedral Cd(II) centers are bridged by BDC ligand and chelated by H2C3PIm.The units of the complex are linked via weak N-H···O hydrogen bonds between the nitrito and the BDC ligands,leading to the formation of a 1D zigzag chain along the b axis.The π-π packing interactions contribute to the formation of a three-dimensional supramolecular architecture.The complex exhibits strong photoluminescence at room temperature.     

Synthesis and Crystal Structure of 3-（4-Chlorophenyl）-8-cyano-2-（di-isopropylamino）-5-methyl-7-（methylthio）-pyrido[4,3-d]pyrimidine-4（3H）-one

The crystal structure of the new title compound 3-(4-chlorophenyl)-8-cyano-2-(di-iso-propylamino)-5-methyl-7-(methylthio)-pyrido[4,3-d]pyrimidine-4(3H)-one(C22H24ClN5OS,Mr = 441.97)has been determined by single-crystal X-ray diffraction. The crystal is of orthorhombic,space group Pna21 with a = 7.6721(5),b = 18.9370(11),c = 15.6260(9),V = 2270.2(2)3,Z = 4,Dc = 1.293 g/cm3,F(000)= 928,μ = 0.283 mm-1,MoKa radiation(λ = 0.71073 ),R = 0.0494 and wR = 0.1062 for 3278 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that all ring atoms in the py-ridopyrimidinone moiety are almost coplanar. Intramolecular C(20)-H(20)···N(4),C(19)-H(19A)···N(3),C(18)-H(18C)···N(3)and C(16)-H(16B)···O(5)hydrogen bonds together with weak C···π interactions are found in the structure.