Search results for "X-ray study"
showing 10 items of 10 documents
4,4-Di-fluoro-2,3;5,6-bis-(tetra-methylene)-4-bora-3a,4a-di-aza-s-indacene (LD540).
2014
The title compound, C18H21BF2N2, is a lipophilic dye based on a BODIPY fluorophore backbone, which was developed for microscopic imaging of lipid droplets; the molecule has a planar BODIPY core [dihedral angle between the pyrrole rings = 2.3 (3)°] and two tetramethylene substituents at the 2,3- and 5,6-positions in a half-chair conformation. One of the tetramethylene substituents is disordered over two two sets of sites with site occupancies of 0.5. In the crystal, pairs of C—H...F interactions link the molecules into inversion dimers. Neighbouring dimers are linked by further C—H...F interactions, forming an infinite array. C—H...π and π–π [centroid–centroid distance = 4.360 (3) Å] interac…
N-[2-(2,2-Dimethylpropanamido)pyrimidin-4-yl]-2,2-dimethylpropanamide n-hexane 0.25-solvate hemihydrate
2013
The asymmetric unit of the title compound, C14H22N4O2·0.25C6H14·0.5H2O, contains two independent molecules of 2,4-bis(pivaloylamino)pyrimidine (M) with similar conformations, one water molecule and one-halfn-hexane solvent molecule situated on an inversion center. In one independentMmolecule, one of the twotert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. Then-hexane solvent molecule is disordered between two conformations in the same ratio. The water molecule bridges two independentMmoleculesviaO—H...O, N—H...O and O—H...N hydrogen bonds into a 2M·H2O unit, and these units are further linked by N—H...N hydrogen bonds into chains running in the [010] dire…
cis-Dichloridobis(2-isocyanophenyl 4-methoxybenzoate)palladium(II) chloroform monosolvate
2012
In the title compound, [PdCl2(C15H11NO3)2]·CHCl3, the PdII atom adopts a slightly distorted square-planar coordination geometry composed of two Cl atoms in cis positions and two C atoms from isocyanophenyl ligands. The molecular conformation is stabilized by π–π stacking interactions [shortest centroid–centroid distance = 3.600 (1) Å] between substituted benzene rings of different ligands. The crystal packing is characterized by C—H...O and C—H...Cl interactions involving the chloroform solvent molecules.
(S)-2-[(2-Hydroxybenzyl)azaniumyl]-4-(methylsulfanyl)butanoate
2011
The zwitterionic title compound, C12H17NO3S, is a reduced Schiff base derived from (S)-N-(2-hydroxybenzylidene)methionine. An intramolecular interaction between the N—H and carboxylate groups forms a roughly planar (r.m.s. deviation = 0.1405 Å) five-membered ring containing the H(N), N, Cα, C(carboxylate) and O atoms in a pentagonal conformation. In the crystal, a supramolecular triangle-shaped motif is generated by molecules held together by O—H...O and N—H...O hydrogen bonds.
1,4-Dimethyl-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5(4H)-one
2008
The title compound, C18H15N3O, is the product of the thermal decomposition of the diazonium salt derived from 2-amino-N-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide. It is characterized by a trans orientation of the methyl groups with respect to the tricyclic ring system. The molecule has a nearly planar phenylpyrazolo[3,4-c]isoquinolin-5-one system, the largest deviation from the mean plane being 0.066 (2) angstrom for the O atom. The dihedral angle between the phenyl substituent and the heterotricycle is 67 (1)degrees. The packing is stabilized by C-H center dot center dot center dot N hydrogen-bond interactions, with the formation of molecular chains along the c axis.
Semisynthetic roxburghin tetramethyl ether
2008
The title molecule, (E)-2,3′,4,5-tetramethoxystilbene, C18H20O4, is virtually planar. The angle between the two benzene rings is 4.06 (6)°. The intermolecular interactions present in the structure are weak. There are C—H...O hydrogen bonds and C—H...π-electron ring interactions. The molecules are ordered into planes that are parallel to (overline{1}01). The distance between adjacent planes is about 3.3 Å and therefore π–π electron interactions between the aromatic planes are also plausible.
5-Amino-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid
2009
In the title compound, C11H8F3N3O2, there are two molecules in the asymmetric unit wherein the phenyl rings make dihedral angles of 65.3 (2) and 85.6 (2)° with the pyrazole rings. In the crystal, pairs of molecules are held together by O—H...O hydrogen bonds between the carboxyl groups, forming a centrosymmetric dimer with an R22(8) motif. Intramolecular N—H...O interactions are also present.
6-Amino-2-(pivaloylamino)pyridinium benzoate
2013
In the crystal structure of the title salt, C10H16N3O+·C7H5O2−, the cations and anions are linked to each other via N—H⋯O hydrogen bonds, forming infinite chains running along [010]. The crystal structure also features C—H⋯O and π–π stacking interactions, which assemble the chains into supramolecular layers parallel to (100). The π–π stacking interactions are observed between the pyridine rings of inversion-related cations with a centroid–centroid distance of 3.867 (2) Å. Financial support from the National Science Centre in Kraków (grant No. NCN204 356840) is gratefully acknowledged. Academy Professor Kari Rissanen (Academy of Finland grant Nos. 122350, 140718, 265328 and 263256) and th…
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-hydroxyimino-N0-[1-(pyridin-2-yl)ethylethylidene]
2012
In the title compound, C14H16N6O2, the dihedral angles formed by the mean plane of the acetohydrazide group [maximum deviation 0.0629 (12) A˚ ] with the pyrazole and pyridine rings are 81.62 (6) and 38.38 (4) respectively. In the crystal, molecules are connected by N—HO and O—HN hydrogen bonds into supramolecular chains extending parallel to the c-axis direction. peerReviewed
Diammine{N-[2-(hydroxyimino)propionyl]-N'-[2-(oxidoimino)propionyl]propane-1,3-diaminido-κ4 N,N',N'',N'''}iron(III)
2012
In the title compound, [Fe(C9H13N4O4)(NH3)2], the FeIII atom, lying on a mirror plane, is coordinated by four N atoms of a triply deprotonated tetradentate N-[2-(hydroxyimino)- propionyl]-N0 -[2-(oxidoimino)propionyl]propane-1,3-diaminide ligand in the equatorial plane and two N atoms of two ammonia molecules at the axial positions in a distorted octahedral geometry. A short intramolecular O—HO hydrogen bond between the cis-disposed oxime O atoms stabilizes the pseudo-macrocyclic configuration of the ligand. In the crystal, molecules are linked by N—HO hydrogen bonds into a three-dimensional network. The ligand has a mirror-plane symmetry. One of the methylene groups of the propane bridge i…