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Crystal structure of (E)-4-[N-(7-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)carboximido-yl]phenol.
2015
The molecule of the title compound, C21H17N3O, is built up from fused five- and six-membered rings connected to a methyl group, a phenyl ring and an (iminomethyl)phenol group. The fused ring system is almost planar (r.m.s. deviation = 0.031 Å) and forms dihedral angles of 64.97 (7) and 18.52 (6)° with the phenyl ring and the (iminomethyl)phenol group, respectively. In the crystal, centrosymmetric molecules are linked by pairs of C—H...π interactions into dimeric units, which are further connected by O–H...N hydrogen bonds to form layers parallel to (101).
Crystal structure of 2-(adamantan-1-yl)-5-(4-bromophenyl)-1,3,4-oxadiazole
2014
In the title molecule, C18H19BrN2O, the benzene ring is inclined to the oxadiazole ring by 10.44 (8)°. In the crystal, C—H...π interactions link the molecules in a head-to-tail fashion, forming chains extending along thec-axis direction. The chains are further connected by π–π stacking interactions, with centroid–centroid distances of 3.6385 (7) Å, forming layers parallel to thebcplane.
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 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 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 3-mesityl-1-[(pyridin-2-yl)methyl]-3,4,5,6-tetrahydropyrimidin-1-ium bromide monohydrate
2015
In the title hydrated salt, C19H24N3+·Br−·H2O, the values of the N—C bond lengths within the tetrahydropyrimidinium ring indicate delocalization of the N=C double bond. In the cation, the dihedral angle formed by the pyridine and benzene rings is 14.97 (12)°. In the crystal, ions and water molecules are linked by O—H...Br, O—H...N, C—H...Br and C—H...O hydrogen bonds into chains running parallel to thebaxis.
Crystal structure of (E)-N-(3,4-dimethoxybenzylidene)morpholin-4-amine
2014
In the title compound, C13H18N2O3, the benzene ring makes a dihedral angle of 17.19 (11)° with the least-squares plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation. In the crystal, C—H...N hydrogen bonds link the molecules into supramolecular chains running along a 21screw axis parallel to theb-axis direction. Weak C—H...π interactions are also observed.
Crystal structure of N,N,N′,N′,N′′,N′′-hexamethylguanidinium cyanate 1.5-hydrate
2015
The title hydrated salt, C7H18N3+·OCN−.1.5H2O, was synthesized starting fromN,N,N′,N′,N′′,N′′-hexamethylguanidinium chloride by a twofold anion-exchange reaction. The asymmetric unit contains two cations, two cyanate anions and three water molecules. One cation shows orientational disorder and two sets of N-atom positions were found related by a 60° rotation, with an occupancy ratio of 0.852 (6):0.148 (6). The C—N bond lengths in both guanidinium ions range from 1.329 (2) to 1.358 (10) Å, indicating double-bond character, pointing towards charge delocalization within the NCN planes. Strong O—H...N hydrogen bonds between the crystal water molecules and the cyanate ions and strong O—H...O hyd…
Crystal structure of N′′-benzyl-N′′-[3-(benzyldimethylazaniumyl)propyl]-N,N,N′,N′-tetramethylguanidinium bis(tetraphenylborate)
2015
In the crystal structure of the title salt, C24H38N42+·2C24H20B−, the C—N bond lengths in the central CN3unit of the guanidinium ion are 1.3364 (13), 1.3407 (13) and 1.3539 (13) Å, indicating partial double-bond character. The central C atom is bonded to the three N atoms in a nearly ideal trigonal–planar geometry and the positive charge is delocalized in the CN3plane. The bonds between the N atoms and the terminal methyl groups of the guanidinium moiety and the four C—N bonds to the central N atom of the (benzyldimethylazaniumyl)propyl group have single-bond character. In the crystal, C—H...π interactions between the guanidinium H atoms and the phenyl C atoms of the tetraphenylborate ions …
Crystal structure of a mixed-valence μ-oxide Sn12 cluster
2014
The mixed-valence μ-oxide Sn12cluster, decacarbonyltetra-μ4-oxido-hexa-μ3-oxido-tetrakis[μ-2,2′-(pyridine-2,6-diyl)bis(1,1-diphenylethanolato)]decatin(II)ditin(IV)dimolybdenum(O)(2Mo—Sn) toluene heptasolvate, [Mo2Sn12(C33H27NO2)4O10(CO)10]·7C7H8, has a crystallographically imposed inversion centre. The asymmetric unit also contains three and a half toluene solvent molecules, one of which is disordered about a centre of symmetry. The complex molecule comprises six distinct Sn atom species with four different coordination numbers, namely 3, 4, 5, and 6. The SnIIatoms forming the central Sn10O10core adopt distorted trigonal–pyramidal, square-pyramidal and octahedral coordination geometries pro…