issue contents
May 2017 issue
metal-organic compounds
Download citation
Download citation
Open access
In the title dithiocarbamate derivative, the octahedrally coordinated ZnII atom exists within an N2S4 donor set. In the crystal, molecules are linked via weak C—H⋯π interactions, which form C(11) chains along [001].
CCDC reference: 1550885
organic compounds
Download citation
Download citation
Open access
The molecular and crystal structure of the title indazole derivative is reported. In the crystal, complementary sets of O—H⋯N and C—H⋯O hydrogen bonds link the molecules into stepped ribbons.
CCDC reference: 1546601
Download citation
Download citation
Open access
The methoxy C atom deviates from the quinoline ring plane by 1.204 (4) Å and the packing features C—H⋯O hydrogen bonds, which lead to the formation of chains along the b-axis direction.
CCDC reference: 1546956
Download citation
Download citation
Open access
The title sulfonamide comprises two independent molecules, which differ in the relative orientations of the ring systems, forming dihedral angles of 56.32 (7) and 35.35 (8)°, respectively. In the crystal, conventional hydrogen-bonding leads to supramolecular chains.
CCDC reference: 1547025
Download citation
Download citation
Open access
The title perfluorooctyl-vinylimidazolinethione derivative exhibits a disordered fluoroalkyl chain.
CCDC reference: 1547029
Download citation
Download citation
Open access
The molecular and crystal structure of the title indazole derivative is reported. The orientation of the ethyl substituent is partly determined by an intramolecular C—H⋯Cl hydrogen bond. In the crystal, C—H⋯π(ring) and N O⋯π(ring) interactions combine with π–π contacts to form layers parallel to [100].
CCDC reference: 1547138
Download citation
Download citation
Open access
The cation is protonated at the pyridine N atom. The cation and anion are linked by a pair of N—H⋯O hydrogen bonds, which generates an (8) loop. The crystal structure features N—H⋯O and O—H⋯O hydrogen bonds, C—H⋯O contacts and π–π interactions.
CCDC reference: 1547046
Download citation
Download citation
Open access
Two independent molecules differing in the rotational orientations of the nitro and acetyl substituents comprise the asymmetric unit. Stacks of molecules are formed from head-to-head dimers generated by π-stacking interactions and associated through C—Br⋯π(ring) interactions. The stacks are inclined at ±30.19 (1)° to (010) and are tied together by C—H⋯O hydrogen bonds and possibly attractive Br⋯O interactions.
CCDC reference: 1547454
Download citation
Download citation
Open access
In the title molecule, the oxazolidine ring has an envelope conformation and is oriented towards the benzothiazine moiety.
CCDC reference: 1547027
Download citation
Download citation
Open access
The conformation of the title molecule (except the methyl H atoms) is essentially planar and is stabilized by two intramolecular N—H⋯N and N—H⋯O hydrogen bonds. The crystal structure features C—H⋯S hydrogen bonds and face-to-face π–π stacking interactions.
CCDC reference: 1547812
Download citation
Download citation
Open access
The title compound adopts a Z-shaped conformation, with a dihedral angle between the mean planes of the dihydroindole and triazole rings of 70.36 (7)°. In the crystal, molecules are connected by C—H⋯O hydrogen bonds, forming zigzag chains along the b-axis direction.
CCDC reference: 1547809
Download citation
Download citation
Open access
The molecular and crystal structures of the title cyclopentenopyridinium derivative are reported. Five C—H⋯Cl hydrogen bonds link the chloride anions to each pyridinium cation.
CCDC reference: 1547806
Download citation
Download citation
Open access
To better comprehend the steric hindrance effects by the substitution of the positions ortho to the methyl substituent in the title compound, the crystal structure of 2,6-dichloro-4-nitrotoluene was determined by X-ray diffraction at 150 K.
CCDC reference: 1547823
Download citation
Download citation
Open access
In the title compound, the indole ring system is nearly planar, with a maximum deviation of 0.0296 (7) Å. In the crystal, C—H⋯O and N—H⋯N hydrogen-bonding interactions connect molecules into chains running parallel to the b axis.
CCDC reference: 1546766
Download citation
Download citation
Open access
In the crystal, weak C—H⋯π interactions link the molecules into the supramolecular chains propagating along the a axis.
CCDC reference: 1548043
Download citation
Download citation
Open access
The molecular and crystal structure of the title spiro-isoxazoline derivative is reported. The crystal structure features C—H⋯O hydrogen bonds and offset π–π stacking interactions.
CCDC reference: 1548081
Download citation
Download citation
Open access
In the crystal structure of the title salt, monovalent bipyridinium and trifluoromethanesulfonate ions are present at a 1:1 ratio. Both inter- and intramolecular hydrogen-bonding interactions are observed.
CCDC reference: 1548596
Download citation
Download citation
Open access
The molecular and crystal structures of the title indolene derivative are reported. Crystal packing is stabilized by π–π stacking interactions.
CCDC reference: 1549179
Download citation
Download citation
Open access
The molecular and crystal structure of the title dihydroquinoxalinone derivative is reported. The crystal structure features C—H⋯O and C–H⋯π(ring) hydrogen bonds, together with π-stacking interactions.
CCDC reference: 1547344
Download citation
Download citation
Open access
The molecular and crystal structures of the title anthracene derivative are reported. The crystal structure features O—H⋯N hydrogen bonds together with offset π-stacking interactions.
CCDC reference: 1548341
Download citation
Download citation
Open access
The dihedral angle between the coumarin and benzene ring systems is 83.58 (9)°, which compares to a value of 81.8° obtained from a DFT calculation at the B3LYP/6–311 G(d,p) level. In the crystal, C—O⋯π and C—H⋯π interactions and aromatic π–π stacking generate a three-dimensional network.
CCDC reference: 1547586
Download citation
Download citation
Open access
The molecular conformation of the title compound is stabilized by an intramolecular C—H⋯S interaction. In the crystal, molecules are linked by C—H⋯O hydrogen bonds, which generate (18), (24) and (7) ring motifs. Aromatic π–π stacking interactions are also observed.
CCDC reference: 1501669
Download citation
Download citation
Open access
The ions of the title compound are disordered and no directional intermolecular interactions are observed.
CCDC reference: 1550268
Download citation
Download citation
Open access
The molecules of the title compound are linked via strong N—H⋯O hydrogen bonds, which form C(11) chains along the c-axis direction.
CCDC reference: 1550177
Download citation
Download citation
Open access
The crystal structure of the title compound features N—H⋯N hydrogen-bonded dimeric (8) loops.
CCDC reference: 1532242
Download citation
Download citation
Open access
Crystallographic analysis confirms the substitution pattern around the core pyrimidine of apilimod. NMR spectroscopic data are also provided for reference.
CCDC reference: 1526003
Download citation
Download citation
Open access
The octadecyl chain in the title compound is in the `fully extended' conformation. The molecules form micellar blocks in the crystal by intercalation of the extended octadecyl chains and association of the dihydrobenzothiazine units through C—H⋯O.
CCDC reference: 1548928
Download citation
Download citation
Open access
The complete molecule of the title compound is generated by crystallographic inversion symmetry. The oxane ring system adopts a chair conformation with the exocyclic C—C bond in an axial orientation; the dihedral angle between the oxane ring (all non-H atoms) and the benzene ring is 73.45 (1)°.
Download citation
Download citation
Open access
In the title molecule, the r.m.s. deviation of the dihydroindole skeleton from planarity is 0.022 Å. The overall conformation can be described as `U-shaped' but with the `arms' of the `U′ not eclipsing one another.
CCDC reference: 1551162
Download citation
Download citation
Open access
In the title molecule, the dihedral angles formed by the naphthalene ring system and the benzene rings are 73.03 (13) and 74.04 (11)°. The benzene rings attached to the central pyrazoline ring are almost coplanar, as indicated by the dihedral angle of 2.22 (10)° between them. In the crystal, pairs of very weak C—H⋯S interactions form inversion dimers with an (18) motif.
CCDC reference: 1550731