3,4,5-Trimeth­oxy-N-(2-methoxy­phen­yl)benzamide

In the title mol­ecule, C17H19NO5, the amide plane is oriented at an angle of 41.5 (3)° with respect to the 2-methoxy­benzene ring. The three meth­oxy groups lie almost in the plane of the aromatic rings to which they are attached [C—O—C—C torsion angles of of 0.7 (4), −13.4 (4) and 3.1 (4)°], whereas the meth­oxy group at the 4-position of the 3,4,5-trimethoxy­benzene ring is nearly perpendicularly oriented [C—O—C—C torsion angle of 103.9 (3)°]. In the crystal structure, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains along [001]

Crystal and molecular structure of bis(4-bromo-N-(diethylcarbamothioyl)benzamido)nickel(II) complex

We report the synthesis of bis(4-bromo-N-(diethylcarbamothioyl)benzamido)nickel(II) complex of an benzoylthiourea derivative formulated as C24H28Br2NiN4O2S2. The structure of compound has been determined by single-crystal X-ray diffraction analysis. It crystallizes in the monoclinic space group, P21/c with unit cell dimensions of a = 12.9099(17) Å, b = 15.264(2) Å, c = 14.0287(19) Å, β = 92.140(4)o and V = 2762.5(6) Å3.  In this compound, the nickel atom is coordinated by two sulphur and two oxygen atoms from two 4-bromo-N-(diethylcarbamothioyl)benzamide molecules forming an distorted square-planar geometry

(Z)-N-[3-(2-Methoxy­phen­yl)-4-phenyl-2,3-dihydro­thia­zol-2-yl­idene]-2-methyl­benzamide

In the title mol­ecule, C24H20N2O2S, the thia­zole and amide groups are essentially coplanar. The thia­zole ring forms dihedral angles of 61.62 (4) and 26.75 (5)° with the benzene rings of the methoxy­phenyl and methyl­phenyl groups, respectively, and 33.69 (6)° with the phenyl ring. The crystal packing is stabilized by inter­molecular C—H⋯O hydrogen bonds, forming a three-dimensional network

Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide

oai:ojs.www.eurjchem.com:article/3A novel thiourea derivative, N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carbox amide, is synthesized and characterized by elemental analysis, FT-IR, NMR and single crystal X-ray diffraction study. There are two independent molecules A and B in the asymmetric unit. The short bond lengths of the C-N bonds in the central thiourea fragment indicate partial double bond character in this fragment of the title compound. These results can be explained by the existence of resonance in this part of the molecule. Each A and B molecule is stabilized with an intramolecular N-H•••O hydrogen bond which results in the formation of a pseudo six membered ring. In addition, the independent molecules are linked into a chain along the c axis by weak N-H•••S intermolecular hydrogen bonds. The conformational behavior and structural stability of the optimized geometry of the title compound were also investigated by utilizing ab- initio calculations with 6-31G* basis set at HF, BLYP, and B3LYP levels. The calculated parameters are in good agreement with the corresponding X-ray diffraction values

Methyl 4-methyl­benzoate

The structure of the title compound, C9H10O2, is related to that of 4-methyl­phenyl 4-methyl­benzoate and ethyl­ene di-4-methyl­benzoate showing similar bond parameters. The mol­ecule is planar, the dihedral angle between the aromatic ring and the –COOMe group being 0.95 (6)°. The cystal structure exhibits inter­molecular C—H⋯O contacts that link mol­ecules into infinite chains extended in the [001] direction

Methyl 2,2-diphenyl-2-(prop-2-yn-1-yl­oxy)acetate

The mol­ecular structure of the title compound, C18H16O3, exhibits a new R 2–C(COOMe)(OCH2CCH) group. The C—O—C—C torsion angle is 153.3 (1)°. The dihedral angles are 79.89 (5)° between phen­yl/phenyl planes, and 73.13 (5) and 79.05 (8)° for the two COOMe/phenyl plane pairs

Close insight into the nature of intermolecular interactions in dihydropyrimidine-2(1H)-thione derivatives

The crystal structures of four 1-(R-phenyl)-4,4,6-trimethyl-3,4-dihydropyrimidine-2IJ1H)-thione derivatives [R = 2-chloro (1), 2,3-di-chloro (2), 2,4-di-methyl (3), and 4-methoxy (4)] were determined and analysis of their molecular conformations was carried out. A comparative study of the intermolecular interactions—including eight closely related structures from CSD—was performed and the degree of isostructurality was quantified. The intermolecular interactions were characterized in terms of the periodic system electron density and the topological analysis highlighted the role of N–H⋯S=C hydrogen bonds in the stabilization of the different supramolecular architectures. PIXEL lattice energy calculations revealed that the dispersion component was the major contributor, together with the important role of the Coulombic term to the total energy. The interaction energies for molecular pairs involving N–H⋯S=C hydrogen bonds indicated a dominant contribution to packing stabilization coming from the Coulombic components. Hirshfeld surfaces and fingerprint plots allowed us to visualize different intermolecular contacts and their relative contributions to the total surface for each compound. Analysis of the electrostatic potentials (ESP) correlated well with the computed energies, thus characterizing the strengths of the different interactions.Instituto de Física La PlataCentro de Química Inorgánic

4-[Bis(4-fluoro­phen­yl)meth­yl]piperazin-1-ium 2-hy­droxy­benzoate 2-hy­droxy­benzoic acid monosolvate

The title compound, C17H19F2N2 +·C7H5O3 −·C7H6O3, is a co-crystal from 4-[bis­(4-fluoro­phen­yl)meth­yl]piperazin-1-ium, salicylate anion and salicylic acid in a 1:1:1 ratio. In addition to an intra­molecular O—H⋯O hydrogen bond, the crystal packing shows hydrogen bonds between the piperazinium cation and salicylate anion (N—H⋯O), as well as between the salicylic acid mol­ecule and anion (O—H⋯O), giving rise to a three-dimensional network

4-[Bis(4-fluoro­phen­yl)meth­yl]piperazin-1-ium bis­­(tri­chloro­acetate) 0.4-hydrate

The title compound, C17H20F2N22+·2C2Cl3O2−·0.4H2O, has twofold protonated N atoms. The trichloro­acetate anions each show one disordered Cl atom with site occupation factors of 0.945 (7):0.055 (7) 0.945 (8):0.055 (8). In the crystal, N—H⋯O, O(water)—H⋯O and O(water)—H⋯F inter­actions connect the components into a three-dimensional network