Crystal structure of 5-{3-[2,6-dimethyl- 4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl}- N-(11-hydroxyundecyl)isoxazole-3-carboxamide hemihydrate

The title compound, C29H42N4O5·0.5H2O, comprises four structural units. A flexible prop­yloxy unit in a gauche conformation, with a -C(H2)-C(H2)-C(H2)-O- torsion angle of -64.32 (18)°, connects an isoxazole ring and an approximately planar phenyl­oxa­diazole ring system [with a maxixmum devation of 0.061 (2) Å], which are oriented almost parallel to one another with a dihedral angle of 10.75 (7)°. Furthermore, a C11-alkyl chain with a terminal hy­droxy group links to the 3-position of the isoxazole ring via an amide bond. In the crystal, a half-occupancy solvent water mol­ecule connects to a neighbouring mol­ecule via an inter­molecular O-H...O(water) hydrogen bond to the C11-alkyl chain hy­droxy group.peerReviewe

4,4-Difluoro-2,3;5,6-bis(tetramethylene)-4-bora-3a,4a-diaza-s-indacene (LD540)

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— HF interactions link the molecules into inversion dimers. Neighbouring dimers are linked by further C—HF interactions, forming an infinite array. C—H and – [centroid–centroid distance = 4.360 (3) A˚ ] interactions are observed between the BODIPY core and the tetramethylene substituents of neighbouring dimer pairs.peerReviewe

4,4-Difluoro-2,3;5,6-bis(tetramethylene)-4-bora-3a,4a-diaza-s-indacene (LD540)

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] interactions are observed between the BODIPY core and the tetramethylene substituents of neighbouring dimer pairs

The Effect of Halogen Bonding on the Packing of Bromine Substituted Pyridine and Benzyl Functionalized Resorcinarene Tetrapodands in the Solid State

The synthesis and characterization of new bromine-substituted pyridine and benzyl functionalized tetramethoxy resorcinarene tetrapodands are described and their solid-state structural properties and interactions were studied by single crystal X-ray crystallography. Three different crystal structures were obtained for the pyridine derivative and one for the benzyl derivative, which revealed that the interactions of the bromine substituent have an explicit effect on the crystal packing of the resorcinarene molecules. One of the structures obtained had very interesting halogen–halogen interactions with the same geometry as is generally found for compounds used in nonlinear optical studies.peerReviewe

The structural diversity of benzofuran resorcinarene leads to enhanced fluorescence

An unexpected and previously unknown resorcinarene mono-crown with a fused benzofuran moiety in its macrocyclic core was obtained as a byproduct from a bridging reaction of tetramethoxy resorcinarene with tetraethylene glycol ditosylate. The formation of the fused benzofuran moiety in the resorcinarene macrocycle resulted in a unique rigid and puckered boat conformation, as shown by XRD studies in the solid state. Modification of the macrocycle was also observed to affect the photophysical properties in solution by enhancing the fluorescence brightness compared with a conventional resorcinarene macrocycle. The fluorescent properties enabled unique detection of structural features, that is, the rigid boat conformation with the conjugated benzofuran system and the more flexible crown bridge part, in solution.peerReviewe