Synthesis,bioactivities, and X-ray structure analysis of 2-cyano-5-methylpyrazolo[1,5-a]pyrimidine

The title compound crystallizes in the monoclinic space group P2₁/c with unit cell parameters a = 3.8380(12), b = 11.994(4), and c = 16.245(5) Å, β = 90.743(5)^∘, V = 747.7(4) ų, and Z = 4. The final reliability index is 0.0409 for 1088 observed reflections. All the non-hydrogen atoms in the title compound are almost coplanar, the largest deviation from the mean plane being 0.030(2) Å for atom C5. The crystal cohesion is accentuated by C–H⋅sN hydrogen bond. The X-ray crystallography analysis indicates that the methyl group is at the 5-position of the compound 4 rather than at the 7-position of the isomer 4-1. The preliminary biological test shows that the title compound has moderate herbicidal activity.     

Crystal structures of 2-phenyl- and 2-benzyl-5,6-dihydro-6-hydroxy-7H-1,2,4-triazolo [3,2-b] 1,3-thiazines

The examined compounds crystallize in the monoclinic space groupsP2 ₁/c (phenyl derivative,1) andP2 ₁/a (benzyl derivative,2). The unit cell parametersa, b, c (Å) and (°) were: 6.402(1), 16.506(1), 10.144(1), 97.48(1) for1 and 12.099(2), 4.612(1), 21.712(4) and 105.20(2) for2. The finalR(Rw) factors were 0.043 (0.041) and 0.121 (0.126) for1 and2, respectively. Both molecules have similar geometry of the bicyclic system with flat 1,2,4-triazole rings, sofa conformations of 1,3-thiazole ones and axial hydroxy groups. In the crystals the molecules form infinite chains (by means of O–H...N(4) hydrogen bonds), enantiomeric in1 and racemic in2.     

The synthesis and crystal structure of new 3,6-bis[1-(4-ethoxyphenyl)-5-methyl-1,2,3- triazol-4-yl]-<Emphasis Type="Italic">s</Emphasis>-triazolo[3,4-b]-1,3,4-thiadiazole

The 3,6-bis[1-(4-ethoxyphenyl)-5-methyl-1,2,3-triazol-4-yl]-s-triazolo[3,4-b]-1,3,4-thiad- iazole was synthesized from p-ethoxyaniline to 8 with 1-(4-ethoxyphenyl)-5-methyl-1,2,3-triazol-4-caroxylic acid. The yielded product 9 was investigated with X-ray crystallographic, NMR, MS, and IR techniques. Compound 9, C₂₅H₂₄N₁₀O₂S, Mr = 528.60, crystallizes in the triclinic space group P < eqid1 > . V = 1276.6(4) ų, Z = 2, Dx = 1.375 Mgm^–3. The final R was 0.0589.     

Crystal structure of 25,27-bis[(2-cyanophenyl)methoxy] calix[4]arene

The crystal structure of 25,27-bis[(2-cyanophenyl)methoxy] calix[4]arene (C₄₄H₃₄N₂O₄) was determined by X-ray crystallographic analysis. It possesses space group R , with a = b = 35.993(8) Å, c = 13.842(3) Å, = = 90°, = 120°, and D _calc = 1.260 mg/cm³ for Z = 18. Crystal data indicate that Compound 1 exists in a pinched-cone conformation with intramolecular hydrogen bonds.     

Crystal structure of 2,8,14,20-tetranaphthylpyrogallol[4]arene

The aromatic derivative 2,8,14,20-tetranaphthylpyrogallol[4]arene was synthesized by the acid catalyzed condensation of 2-naphthaldehyde and pyrogallol in refluxing aqueous ethanol. Single crystal X-ray analysis revealed that the molecule crystallizes in a triclinic space group P1(bar) No. 2, with a = 11.3396(7) Å, b = 15.9942(10) Å, c = 26.3653(17) Å, α = 94.309(2)°, β = 91.765(2)°, γ = 93.892(2)°, D _calc = 1.298 g/m³ for Z = 1. Within the unit cell, six methanol molecules of crystallization plus one molecule of pyrazine were found to accompany the pyrogallol macrocycle. In the solid state, the macrocycle is found to adopt the chair conformation.     

Structures of 1,2,3,4-tetrahydro-6H-pyrimido[2,1-b]-quinazolin-6-one and its hydrochloride

C₁₁H₁₁N₃O, m.p. 243°C, P2/n,Z=4,a=5.843(2),b=14.241(3),c=11.102(1) Å, =93.30(2)°,R=0.046; C₁₁H₁₁N₃O·HCl·H₂O, Pca2₁,Z=8,a=18.640(2),b=8.894(2),c=14.404(2)Å,R=0.062. The molecules of the free base are in 1H-tautomeric form. N(1)-H...N(11) hydrogen bonds join molecules of the free base into dimers, which enable tautomeric rearrangement (not observed in this study) also in the solid state without any changes in molecular packing. The quinazoline system deviates slightly from planarity and benzene electrons are partially localized at C(7)–C(8) and C(9)–C(10) bonds as seen from their lengths of about 1.375 Å, while other bonds in the benzene ring are at least 0.02 Å longer.     

Synthesis and Crystal Structure of Compound 1,5-bis(4-methoxyphenyl)-3a-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-3aH-benzo[b][1,2,4]oxadiazolo[4,5-d][1,4]thiazepine

Abstract The crystal structure of title compound has been determined. The compound crystallizes in the triclinic system with space group P-1, lattice parameters; a = 9.2938 (5) ?, b = 11.9992 (7) ?, c = 25.5918 (13) ?, α = 91.343 (2)°, β = 95.8360 (10)°, γ = 101.005 (2)°, V = 2784.3 (3) ?³, Z = 4, X-Ray analysis reveals that the molecular backbone consists of tricyclic system with the central seven-membered ring in twisted chair-like conformation. Graphical abstract The crystal structure of 1,5-bis(4-methoxyphenyl)-3a-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-3aH-benzo[b][1,2,4]oxadiazolo[4,5-d][1,4]thiazepine was first determined by single-crystal X-ray diffraction which reveals that the molecular backbone consists of a tricyclic system with the central seven-membered ring in twisted chair-like conformation .     

Crystal structure of bis[dihydrobis(3,5-dimethy-1-pyrazolyl)borato]cadmium(II)

The structure of [H₂B(3,5-Me₂pz)₂]₂Cd shows the four nitrogen donor atoms form a pseudotetrahedral arrangement about the cadmium(II). The intraligand N—Cd—N angles are restricted to an average of 91.4° by the chelate rings forcing the interligand N—Cd—N bond angles to average 119.4°. The Cd—N bond distances average 2.21 Å with a range of 0.04 Å. The crystal is in the triclinic space group, P with a = 7.6793(2) Å, b = 8.5992(2) Å, c = 25.0874(4) Å, = 91.0791(2)°, = 97.9769(4)°, = 110.2344(6)°, and Z = 2.     

Solution-Processable Low Voltage Organic Transistors of Thieno[3,2-b]thiophene-Based Conducting Polymer

A low-operating voltage and high performance polymeric field effect transistors using octadecylphosphonic acid-treated high-k AlOx and HfO₂ hybrid dielectrics were demonstrated. High-k metal oxide hybrid dielectrics were prepared by oxygen plasma treatment of deposited Al film for AlOx and by spin coating of solution-processable HfO₂ sol-gel solution for HfO₂ in combination with phosphoric acid-based self-assembled monolayer (SAM), resulting in high capacitance (10 nF/cm² for SiO₂, 600 nF/cm² for AlOx and 580 nF/cm² for HfO₂). With phosphoric acid-based SAM on high-k metal oxide and thermal annealing of thieno[3,2-b]thiophene-based conducting polymer, the device performance was significantly enhanced. The highest mobility of the transistors using ODPA-treated AlOx as a gate dielectric is 2.3 × 10^?2 cm² V^?1 s^?1 in the saturation region with the source-drain of ?2 V. In ODPA-treated HfO₂ hybrid dielectric, the saturated mobility is 1.1 × 10^?2 cm² V^?1 s^?1 and the threshold voltage was measured to be ?0.31 V, which is at least one order lower than SiO₂ hybrid dielectric (?3 V).     

Synthesis,spectroscopic and crystal structure analysis of a compound with pharmocophoric substituent: 2-cyclohexyl-6-(2-oxo-2H-chromen-3-yl)- imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

Imidazo[2,1-b][1,3,4] thiadiazole derivatives are significant for their various pharmacological properties. This paper reports the synthesis and structure of one of them, 2-cyclohexyl-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde. The compound crystallizes in the monoclinic space group P2₁/c with a=17.316(3)?, b=6.5420(9)?, c =17.056(3)?, β=112.909(2)°, V=1779.7(4)?³, z=4. The, Imidazo[2,1-b][1,3,4] thiadiazole and the coumarin ring systems are each planar but inclined at an angle of 48.14(2)° towards each other. The crystal structure is stabilized by C–H … O interactions.     

Synthesis,Spectroscopic and Crystal Structure Analysis of <Emphasis Type="Italic">N</Emphasis>-[imidazolidin-2-ylidene]-5-(thien-2-yl)[1,3,4]thiadiazole-2-amine

The crystal structure of the title compound has been determined. The compound crystallizes in the monoclinic space group P2₁/c with a = 5.9885(2) Å, b = 14.7345(4) Å, c = 12.3719(4) Å, β = 96.655(5)°, V = 1084.31(8) Å³, z = 4. An intramolecular N–H···N hydrogen bond forms a pseudo-six-membered ring with graph set S ¹ ₁(6). The crystal structure is stabilized by intermolecular interactions of the type N–H···N and C–H···N. The packing motifs in accordance with Etter’s analysis are R ² ₂(8) corresponding to N–H···N dimer and that generated by the chain is C(7).     

Crystal structure of the molecular adduct of 5-mono[(4-nitrophenyl)azo]-25,26,27,28-tetrahydroxycalix[4]arene with chloroform (1:1)

The crystal structure of the molecular adduct of 5-mono[(4-nitrophenyl)azo]-25,26,27,28-tetrahydroxycalix[4]arene (2) with chloroform (C₃₄H₂₇N₃O₆ CHCl₃) was determined by X-ray crystallographic analysis. It was found to possess a monoclinic space group P2(1)/n, with a = 15.9306(13) Å, b = 10.6293(9) Å, c = 20.3194(17) Å, = 110.480(2)° and D_calc = 1.428 Mg/m³ for _Z = 4. Crystal data indicated that the calix[4]arene moiety of 2 exists in a distorted-cone conformation with intramolecular hydrogen bonds.     

Crystal structure of 25, 27-dioctyloxy-26, 28-dihydroxy calix[4]arene

The crystal structure of 25, 27-dioctyloxy-26, 28-dihydroxy calix[4]arene (C₄₄H₅₆O₄) was determined by X-ray crystallographic analysis. It possesses a monoclinic space group P2₁/n, with a = 13.995(3) Å, b = 16.625(3) Å, c = 16.493(3) Å, = 90.57(1), and D_calc = 1.123 g/cm³ for Z = 4. Crystal data indicate that the calix[4]arene moiety exists in a pinched-cone conformation with intramolecular hydrogen bonds.     

全取代环戊基六元瓜环晶体制备及其晶体结构研究

研究了对全取代环戊基六元瓜环(CyP6Q6)与结构诱导剂ZnCl2在稀盐酸条件下长的晶体进行X-射线单晶衍射分析.通过实验得到一个新的晶体,其结构表明,晶体属于斜方晶系,空间群为P21/n,a=27.599(7)(A),6=17.393(7)(A),c=18.265(5)(A),α=90.00°,β=93.369(6)°,γ=90.00°,Z=4,R=0.046,其中结构中出现了蜂巢效应并且形成了较大的孔道.     

Crystal structure of penthylenediammonium pentachlorothallate(III)

The penthylenediammonium pentachlorothallate(III) salt is orthorhombic with the following unit cell dimensions: a = 7.696(3) Å, b = 13.2890(17) Å, and c = 13.503(18) Å, space group P2₁2₁2₁ with Z = 4. The structure was solved by Patterson methods and refined to a final R value of 0.0387 for 1991 observed reflections. The structure consists of penthylenediammonium cations and polynuclear anions in which slightly distorted [TlCl₆]^3– octahedral sharing two vertices are interconnected into chains. These chains are themselves interconnected by means of the N–HCl bonds originating from the [NH₃(CH₂)₅NH₃]²⁺ entities forming a three-dimensional network.     

Crystal structures of three substituted pentacyclo[5.4.0.02,6.03,10.05,9]undecanes

The crystal structures of three compounds formed via ultimate nucleophilic attack of unsaturated hydrocarbon fragments are reported. Geometries of the bis(vinyl)-, mono(vinyl), and bis(ethynyl)-substituted PCU species are unexceptional. The crystal structures are dictated by the availability of intermolecular hydrogen bonding.     

Crystal structure of the molecular inclusion complex tetra-p-nitro-tetra-O-butyl calix[4]arene with acetone (1:2)

The crystal structure of the inclusion complex of tetra-p-nitro-tetra-O-butyl calix[4]arene 1 with acetone, [(C₄₄H₅₂N₄O₁₂)·2CH₃COCH₃], was measured by X-ray crystallographic analysis with an imaging plate method. It belongs to the space group C2/c, with a = 13.131(3),b = 21.480(4), c = 19.645(4)Å, = 105.69(3)°, and D_cale = 1.177 mg/m³ for Z = 4. Crystal data indicate that the host molecule 1 exist in a pinched-cone conformation, and the action of one molecule of host upon two molecules of acetone forms a channel type intermolecular inclusion complex.     

Crystal structure of 6-nitrobenzo(a)pyrene

In 6-nitrobenzo(a)pyrene, an environmental pollutant, the nitro substituent lies at 69.5(1) to the mean plane of the aromatic moiety. The C–C bond distances range from 1.341(3) to 1.443(3) Å. The crystal is in the monoclinic space group, P2₁/c, with a = 8.3239(3) Å, b = 8.9530(3) Å, c = 18.0678(5) Å, = 99.264(2) and Z = 4. Molecules are assembled in sheets in the unit cell through stacking and alternating C–H O interactions.     

Synthesis and Crystal Structure of 3-[(Naphthalen-2-yl)methyl]Isocoumarin

Abstract 3-[(Naphthalen-2-yl) methyl]isocoumarin was synthesized by the reaction of homophthalic acid with 2-(naphthalen-2-yl)acetyl chloride at elevated temperature and its crystal structure has been determined (C₂₀H₁₄O₂), Mr = 286.31, a = 13.704(3), b = 7.356(4), c = 7.042(7) ?, β = 99.21(3)°, space group Pc, Z = 2, and V = 700.7(8) ?³. The isocoumarin and the naphthalene ring systems are individually planar and the dihedral angle between the mean planes of these two ring systems is 70.05(8)°. Graphical Abstract Synthesis and crystal structure of 3-[(Naphthalen-2-yl)methyl]isocoumarin Aamer Saeed, Junmei Liang, Masood Parvez The synthesis and crystal structure of a novel isocoumarin, 3-[(naphthalen-2-yl)methyl]isocoumarin has been presented.      

Synthesis and Crystal Structure of Dimethyl-7-oxabicyclo[2.2.1]hept-5-ene exo,exo-2,3-dicarboxylate

Dimethyl-7-oxabicyclo[2.2.1]hept-5-ene exo,exo-2,3-dicarboxylate (1) was prepared by Fisher esterification of 7-oxabicyclo[2.2.1]-hept-5-ene exo-2,3-dicarboxylic anhydride (2) in methanol. The colorless plates obtained were characterized by FT-IR, ¹H- and ¹³C-NMR, TGA-DSC, and single crystal X-ray diffraction. The material crystallizes in space group P2₁/c, with a = 9.2375(14) Å, b = 12.8757(18) Å, c = 9.4608(15) Å, β = 115.327(3)°, V = 1017.1(3) Å³, and Z = 4. Chains of hydrogen-bonded molecules along the c-axis interact in the b direction to form layers parallel to the bc plane.