Over hundred new a priori global/local molecular descriptors that encoded steric, topological, electronic, hydrogen bonding, compositional and hydrophobic properties were generated for 16 b-lactams, and two partial least squares regression models were constructed and cross-validated. These a priori models (Q > 0.80, R > 0.95, SEV < 0.50) are comparable with the previously obtained computed mode...

Centric (P2,/n) and non-centric (P2,J polymorphic pairs of biologically active 1-(4-fluorophenyl)-6,6-dimethyl-2-phenyl-1 ,5,6, 7-tetrahydro-4H-indol-4-one crystallized from different solvents have been elucidated via single crystal and powder X-ray diffraction studies, morphological observations and calorimetric measurements. C H"'O hydrogen bonding and weak intermolecular C-H" TC interactions...

The crystal structure of glipizide, used as a major treatment of type-2 diabetes, has been determined ab initio using variable-temperature laboratory X-ray powder diffraction combined with a direct-space Monte Carlo/simulated annealing methodology. The strengths of the intermolecular interactions (van der Waals, pi-pi stacking, hydrogen bonding and steric interlock) were quantitatively estimate...

In the title compound, C(33)H(25)N(2) (+)·PF(6) (-), the naphthalene ring system is twisted with respect to the anthracene and benzene rings, making dihedral angles of 72.40 (3) and 71.39 (4)°, respectively. The crystal structure is stabilized by intermolecular C-H⋯F hydrogen bonding. Four F atoms of the hexa-fluoro-phosphate anion are disordered over two sets of sites in a 0.645 (4):0.355 (4) ...

The structure of 2,3,6,7,10,11-hexahydroxytriphenylene (hhtp) methanol monosolvate, C18H12O6·CH3OH, has triclinic symmetry (space group P-1). The compound has a three-dimensional layered network structure formed by intermolecular hydrogen bonding. Structure analysis with Hirshfeld surfaces is shown to be a sensitive method for comparing π-stacking effects in the five known solvates of hhtp. The...

2,5,10,13-Tetraazatricyclo [12,2,2,26,9] icosa-1(16),6,8,14,17,19-hexene-3,4,11,12-tetraone tetraoxime (1a) and 2,5,11,14-tetraazatricyclo [13,3,1,16,10] icosa-1(19),6,8,10(20),15,17-hexaene-3,4,12,13-tetraonetetraoxime (1b) were obtained from condensation of 1,4- and 1,3-phenylendiamine with dichloroglyoxime, respectively. The reaction of 1,2-phenylendiamine with dich...

The present study investigates the hydrophilic properties of acrylonitrile/acrylic acid P(AN/AA) copolymer films with various acrylic acid (AA) contents dendrigrafted with citric acid from zero to fourth generation numbers. It was found that the hydrophilicity of the dendrigrafted films was a complicated phenomenon. Various parameters such as intermolecular hydrogen bonding, roughness and activ...

In the present work, in order to investigate the electronic excited-state intermolecular hydrogen bonding between the chromophore coumarin 153 (C153) and the room-temperature ionic liquid N,N-dimethylethanolammonium formate (DAF), both the geometric structures and the infrared spectra of the hydrogen-bonded complex C153-DAF(+) in the excited state were studied by a time-dependent density functi...

We studied the self-assembly of melem on the Au(111) and Ag(111) surfaces. By scanning tunneling microscopy imaging, we observed two different STM appearances of the melem molecule within the self-assembled nanostructure on Au(111), which resulted from the different intermolecular bonding configurations. Moreover, further DFT details including the intermolecular charge density difference and bo...

The solid state structure of 1-((1H-benzotriazol-1-yl)methyl)naphthalen-2-ol, C17H13N3O, shows that this Mannich base crystallizes forming intermolecular N...HO hydrogen bonds, rather than intramolecular ones. Factors contributing to this choice of hydrogen-bonding mode are discussed. The compound crystallizes in the monoclinic system, P2(1)/c space group, with lattice constants: a = 11.7934(9)...