Search results for "CONDENSED MATTER"
showing 10 items of 13918 documents
Crystal structure of (R)-6-fluoro-2-[(S)-oxiran-2-yl]chroman
2015
The title compound, C11H11FO2, is a building block in the synthesis of the active pharmaceutical ingredient DL-nebivolol. The synthesis starting from the enantiomerically pure (R)-6-fluoro-4-oxo-3,4-dihydro-2H-chromene-2-carboxylic acid resulted in a mixture of two stereoisomers, namely (R)-6-fluoro-2-[(S)-oxiran-2-yl]chroman and (R)-6-fluoro-2-[(R)-oxiran-2-yl]chroman. The mixture was separated by column chromatography but only one stereoisomer crystallized. The X-ray structure analysis revealed that the solid consisted of theR,Sisomer. A similar procedure was repeated for (S)-6-fluoro-4-oxo-3,4-dihydro-2H-chromene-2-carboxylic acid and, in this case, theS,Risomer was produced as a crystal…
Crystal structure of (2E)-3-[4-(dimethylamino)phenyl]-1-(thiophen-2-yl)prop-2-en-1-one
2017
In the title chalcone-thiophene derivative, the dihedral angle between the aromatic and the thiophene rings is 11.4 (2)°. In the crystal, molecules are linked by C—H⋯O and C—H⋯S weak interactions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak interactions along [010], forming C(6) chains, and by weak H(methyl–group)⋯Cg(thiophene ring) interactions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A molecular docking calculation of the title compound with the neuraminidase enzyme was carried out.
Crystal structure of 5-benzyl-8-bromo-2-methyl-1,3-oxazolo[4,5-c][1,8]naphthyridin-4(5H)-one
2017
The structure of an oxazolonaphthyridinone derivative unexpectedly formed during the synthesis of pyridodiazepinediones is reported.
Crystal structure of diaqua[5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinato-κ4N]iron(III) diaqua(18-crown-6)potassium bis(trifluoromethanesulfonate)…
2015
In the title compound, [FeIII(C48H36N4O2)(H2O)2][K(C12H24O6)(H2O)2](SO3CF3)2·2C12H24O6, the FeIIIatom is situated on an inversion centre and is octahedrally coordinated by four pyrrole N atoms of the deprotenated 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrinate ligand and two water molecules. The average equatorial Fe—N(pyrrole) bond length [2.043 (6) Å] is consistent with a high-spin (S= 5/2) iron(III) metalloporphyrin derivative. The K+cation, which also lies on an inversion centre, is chelated by the six O atoms of one 18-crown-6 molecule and is additionally coordinated by two water molecules in a distorted hexagonal–bipyramidal geometry. In the crystal, the cations, anions and one non-c…
Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis(3,4,5-trimethoxyphenyl)piperidinium chloride
2018
The title compound was synthesized by a one-pot Mannich condensation reaction. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N—H⋯Cl and C—H⋯Cl hydrogen bonds. A Hirshfeld surface analysis indicates that O—H (20.5%) interactions make the largest contribution to the crystal packing.
Crystal structure and Hirshfeld surface analysis of poly[[bis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)tetrapotassium]…
2021
The complex nickel(II) anion comprises a pseudomacrocyclic hydrazide-based ligand with an L shape. In the crystal, such anions are connected with the potassium cations and the water solvent molecules, forming a three-dimensional polymeric framework, which is stabilized by an extensive system of hydrogen bonds.
Crystal structure ofcis-1-phenyl-8-(pyridin-2-ylmethyl)dibenzo[1,2-c:2,1-h]-2,14-dioxa-8-aza-1-borabicyclo[4.4.0]deca-3,8-diene
2017
The present work describes the synthesis and crystal structure of the new B-phenyloxazaborocine, C26H23BN2O2. The title compound adopts a zwitterionic form with a significant intramolecular N→B dative bond and intermolecular C—H⋯O interactions connecting molecules parallel to the b axis.
Crystal structure of 4-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1-methylpyridinium iodide
2015
The molecular geometry of the ionic title compound, C14H17N4+·I−or DAZOP+·I−, is essentially featureless. Regarding the crystal structure, in addition to the obvious cation–anion Coulombic interactions, the packing is mostly directed by non-covalent interactions involving both ring systems, as well as the iodide anion. It consists of cationic molecules aligned along [101] and disposed in an antiparallel fashion while linked into π-bonded dimeric entities by a stacking contact involving symmetry-related phenyl rings, with a centroid–centroid distance of 3.468 (3) Å and a slippage of 0.951 Å. The dimers are, in addition, sustained by a number of C—H...I and I...π (I...centroid = 3.876 Å) inte…
Crystal structure of the bis(cyclohexylammonium) succinate succinic acid salt adduct
2015
The title salt adduct comprises two cyclohexylammonium cations, one succinate anion and one molecule of succinic acid, linked together through intermolecular hydrogen-bonding interactions giving a two-dimensional layer-like self-assembly lying parallel to (010).
Crystal structure of bis-(azido-κN)bis[2,5-bis(pyridin-2-yl)-1,3,4-thia-diazole-κ(2) N (2),N (3)]cobalt(II).
2015
The structure of the title compound is isotypic with that of the analogous nickel(II) complex, in which the CoN6 core shows an axially weakly compressed octahedral geometry as opposed to the almost regular geometry exhibited by the NiN6 octahedron.