Synthesis and Molecular Structure of 2-(4-Chlorophenyl)-3-(phenyl-amino)-5-(thiophen-2-ylmethylidene)-3,5-dihydro-4H-imidazol-4-one

Crystallography Reports - 2-(4-Chlorophenyl)-3-(phenylamino)-5-(thiophen-2-ylmethylidene)-3,5-dihydro-4H-imidazol-4-one, C20H14N3OSCl was synthesized and its crystal structure was determined by...     

Crystal Structure of 1-(4-(5,6-Dihydropyridazin-1(4H)-yl)Phenyl)-N-Methylmethanesulfonamide

Crystallography Reports - The title compound, 1-(4-(5,6-dihydropyridazin-1(4H)-yl)phenyl)-N-methylmethanesulfonamide (C12H17N3O2S), was isolated as an impurity during the preparation of sumatriptan...     

Synthesis,Crystal Structure and Hirshfeld Surface Analysis of Ethyl 4-(4-(2-Bromoethyl)-1H-1,2,3-triazol-1-yl)benzoate

Crystallography Reports - The title compound, C13H14BrN3O2, was synthesized by click chemistry (CuAAC) using 4-bromobut-1-yne and ethyl 4-azidobenzoate. Its molecular structure was determined by 1H...     

Synthesis, characterization, and structural analysis of ethyl (2Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate

Ethyl (2Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate was prepared by reacting the lithium salt of ethyl cyanoacetate with (Z)-O-methyl-4-chloroben-zohydroximoyl fluoride. This compound crystallizes in space group Pbca,with lattice constants a=7.5740(15) ?, b=11.337(2) ?, and c=30.424(5) ? at 110 K. Characterizations include spectrometric identifications employing IR, UV, and ¹H and ¹³C NMR. The compound exists in the solid as the enamine tautomer, with the cyano group cis to the 4-chlorophenyl group (the Z configuration). The C=C and C–N bond distances are 1.3930(16) ? and 1.3278(16) ?, respectively. The N–H group forms a bifurcated hydrogen bond with acceptors C=O (intramolecular) and C≡N (intermolecular).Supplementary material CCDC-289444 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, by e-mailing data_request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; Fax: +44(0)1223-336033.     

Crystal Structure and Computational Study of 5-Ethyl-4-(4-Methoxyphenethyl)-4,5-Dihydro-3H-1,2,4-Triazol-3-One and 4-(4-Methoxyphenethyl)-5-Propyl-4,5-Dihydro-3H-1,2,4-Triazol-3-One

Crystallography Reports - Molecular structures of compounds 5-ethyl-4-(4-methoxyphenethyl)-4,5-dihydro-3H-1,2,4-triazol-3-one, (C13H17N3O2) (I) and...     

Synthesis of a Cobalt Coordination Polymer Based on 4-(1H-Imidazol-1-yl)phenyl)methanone and Fumaric Acid

Crystallography Reports - A cobalt coordination polymer with V-shaped ligands, {[Co0.5(L1) ⋅ (C4H2O4)0.5] ⋅ 0.25H2O}n, (L1 = 4-(1H-imidazol-1-yl)phenyl)methanone, C4H2O4 =...     

Chemical Synthesis,X-ray Crystallography,Hirshfeld Surface Analysis,and Molecular Docking Studies of (E)-2-(((3-Bromophenyl)imino)methyl)-5-(diethylamino)phenol Schiff Base

Crystallography Reports - The title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle...     

Crystal Structure and Molecular Conformational Studies of Allyl 6-Amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate

Crystallography Reports - The allyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate, C17H15FN2O3, compound adopts a triclinic crystal system with the sp. gr. $$P\bar {1}$$, Z =...     

Synthesis, crystal structure, and molecular modeling (AM1) of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1, 4-dihydropyridine-3-carboxylate

The synthesis and structural characterization of Methyl 6-chloro-4-(2-chlorophenyl)-5-formyl-2-methyl-1,4-dihydropyridine-3-carboxylate is described. The structure was refined to R₁ = 0.0470 for 2665 reflections (with I > 2(I)). Crystal data: C₁₅H₁₃C₁₂NO₃, monoclinic,space group P2₁/c, a = 11.163(9), b = 14.484(8), c = 9.422(7) Å, V = 1512.9(19) ų, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The Cl atom attached to the phenyl group has two possible orientations, having 75% (sp) and 25% (ap) occupancy, respectively. The molecules in the crystal are held together by means of intermolecular hydrogen bonds of the type N=H...O and by C=H...O interactions.     

Synthesis,Structure, and Luminescence of a Zinc Coordination Polymer Based on Bis(4-(2'-methylimidazol)phenyl)sulfone and 4-Nitrophthalate Ligands

Crystallography Reports - A zinc coordination polymer with V-shaped ligands, [L1Zn(npa)]n (L1 = bis(4-(2'-methylimidazol)phenyl)sulfone, H2npa = 4-nitrophthalic acid) has been synthesized under...     

Polymorphisms of 4,5-Bis(4-Methoxyphenyl)-2-(3-Nitrophenyl)-1H-Imidazole as Studied by Solid State NMR

Abstract

Solid state NMR measurements are carried out for polymorphs and inclusion complexes of 4,5-bis(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazole. Observed ¹³C and ¹⁵N chemical shifts are characteristic of each polymorph A, B, C and D. In addition, ¹⁵N chemical shift was a good index for understanding hydrogen bond. VT measurements revealed that B transforms to C between 93 and 113°C. From PSTMAS and ¹H solid echo measurements for AcOET inclusion complex, host molecules have almost same structure as B and guest molecules have the highest mobility of all inclusion complexes.     

Synthesis and Crystal Structure of 1-(3-Amino-4-Morpholino-1H-Indazole-1-Carbonyl)-N-(4-Methoxyphenyl)Cyclopropane-1-Carboxamide,a Molecule with Antiproliferative Activity

Crystallography Reports - Compound 1-(3-amino-4-morpholino-1H-indazole-1-carbonyl)-N-(4-methoxyphenyl)cyclopropane-1-carboxamide (C22H23N5O3, Mr = 870.96) was synthesized by condensation of...     

Synthesis,Characterization and Crystal Structure of Ethyl 2-amino-4-(4-fluorophenyl)-6-phenylcyclohexa-1,3-diene-1-carboxylate

Ethyl 2-amino-4-(4-fluorophenyl)-6-phenylcyclohexa-1,3-diene-1-carboxylate was synthesized from ethyl 6-(4-bromophenyl)-4-(4-fluorophenyl)-2-oxocyclohex-3-ene-1-carboxylate and ammonium acetate in glacial acetic acid. The synthesized compound was characterized by elemental analysis, FT-IR, thermogravimetric analysis (TGA), differential thermal analysis (DTA), UV-Visible, and single-crystal X-ray diffraction. The title compound, ethyl 2-amino-4-(4-fluorophenyl)-6-phenylcyclohexa-1,3-diene-1-carboxylate, C₂₁H₂OFNO₂, crystallizes in the orthorhombic space group Pbca with the following unit-cell parameters: a = 17.417(2), b = 9.7287(9), c = 21.014(2) Å, and Z = 8. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R-value of 0.0644 for 1616 observed reflections. An intramolecular N–H…O hydrogen bond generates an S(6) graph-set motif. In the crystal, molecules are linked by N–H…O hydrogen bonds, forming a two-dimensional network.     

Crystal Structure of 4-Amino-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5(4H)one Monohydrate

The molecular structure of the 4-amino-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5(4H)one monohydrate was determined by X-ray diffraction. The compound crystallizes in the monoclinic sp. gr. C2/c with Z = 4 in the unit cell. The title compound is not planar. The dihedral angle between the thiophene and 1,2,4-triazole rings is 73.4(5)°. In the crystal structure, the molecules are connected by intermolecular N–H···O, N–H···N, O–H···O, and C–H···N type hydrogen bonds. The N–H···N and C–H···N hydrogen bonds link the molecules into infinite chains along the c axis.     

Crystal Structure of 5-Butoxy-4-((3-butoxyphenyl)diazenyl)-3-methyl-1-phenyl-1H-pyrazole

Crystallography Reports - New azo-pyrazolone derivative, 5-butoxy-4-((3-butoxyphenyl) diazenyl)-3-methyl-1-phenyl-1H-pyrazole, C24H30N4O2, is synthesized, and its crystal structure is determined by...     

X-ray diffraction studies of 5-functionalized substituted 1,2,3,4-tetrahydropyrimidin-2-ones(thiones): I. Molecular structures of 5-acetyl-4-ethyl-6-methyl-1,2,3,4-tetrahydropyrimidine-2-thione, 5-acetyl-6-methyl-4-(4-methylphenyl)-1,2,3,4-tetrahydropyrimidine-2-thione, and 5-acetyl-4-(4-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one

The structures of three 5-acetyl-1,2,3,4-tetrahydropyrimidin-2-ones(thiones), namely, 5-acetyl-4-ethyl-6-methyl-1,2,3,4-tetrahydropyrimidine-2-thione, 5-acetyl-6-methyl-4-(4-methylphenyl)-1,2,3,4-tetrahy-dropyrimidine-2-thione, and 5-acetyl-4-(4-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidin-2-one, which are potential medicinals, are studied by X-ray diffraction. The conformational features of the molecules studied are analyzed. For these compounds, the dependence of the conformation of the tetrahydropyrimidine ring on the orientation of the substituent at the C(4) atom with respect to the heterocycle is found.     

Conformational polymorphism of N-(4-butoxyphenyl)-4-(4′-nitrophenyl)-2-thiazolamine

Crystallography Reports - The molecular and crystal structures of three concomitant polymorphic modifications of N-(4-butoxyphenyl)-4-(4′-nitrophenyl)-2-thiazolamine are investigated by X-ray...     

Mn(II) and Zn(II) Complexes Constructed by Bis(4-(1H-Imidazol-1-yl)phenyl)methanone and Salicylate: Syntheses and Crystal Structures

Crystallography Reports - Two complexes with V-shaped ligands, [(L1)2Mn(H2O)4](HSA)2] (1), {[(L1)2Zn(H2O)2](HSA)2}n (2) (L1 = bis(4-(1H-imidazol-1-yl)phenyl)methanone, H2SA = salicylic acid), have...     

Synthesis,Crystal Structure,and Luminescent Properties of a Cadmium(II) Coordination Polymer Constructed by Bis(4-(1H-Imidazol-1-yl)phenyl) Methanone and 1,4-Benzenedicarboxylate Ligands

Crystallography Reports - A coordination polymer with the V-shaped ligands, {Cd2(bipmo)2(bdc)2?H2O}n (1), (where bipmo is bis(4-(1H-imidazol-1-yl)phenyl)methanone; H2bdc is...     

Syntheses,Characterizations and Crystal Structures of Two New Racemic Amidophosphoesters: rac-(C6H5O)(cyclo-C6H11NH)P(O)N(C4H8)NP(O)(NH-cyclo-C6H11)(OC6H5) and rac-(p-CH3-C6H4NH)P(O)(OC6H4-p-CH3)(OC6H5)

Crystallography Reports - The new racemic compounds, rac-diphenyl bis(cyclo-hexylamido)(piperazine)-1,4-diyldiphosphinate, C28H42N4O4P2 (I), and...