In the title perfluorinated hydroxyisobutyric acid derivative, C4H2F6O3, the molecule shows approximately C
s symmetry. The carboxy group is nearly coplanar with the C—OH moiety and the O=C—C—O(H) torsion angle is 5.5 (2)°. An intramolecular O—H⋯O hydrogen bond occurs. In the crystal, O—H⋯O hydrogen bonds connect the molecules into supramolecular chains along the a-axis direction.
doi:10.1107/S1600536813003103
PMCID: PMC3588467
PMID: 23476530
The title compound (systematic name: rac-3,3,3-trifluoro-2-hydroxypropanoic acid), C3H3F3O3, is a fluorinated derivative of lactic acid. The O=C—C—O(H) torsion angle is 13.26 (15)°. In the crystal, O—H⋯O hydrogen bonds and C—H⋯O contacts connect the molecules into sheets perpendicular to the c axis.
doi:10.1107/S1600536813003097
PMCID: PMC3588502
PMID: 23476531
In the title salt, C26H27F2N2
+·C4H5O4
−, the piperazine N atom bearing the vinylic substituent is protonated. The piperazine ring adopts a chair conformation. In ther crystal, the succinate monoanions are connected via short O—H⋯O hydrogen bonds between the carboxylic acid and carboxylate groups into undulating chains extending along [001] and the flunarizinium monocations are attached to these chains via N+—H⋯O− hydrogen bonds. C—H⋯O interactions connect these chains into a three-dimensional network. The shortest centroid–centroid distance of 3.7256 (10) Å was found between one of the fluorinated benzene rings and the non-fluorinated phenyl ring in the neighbouring molecule related by a glide plane.
doi:10.1107/S1600536813000706
PMCID: PMC3569791
PMID: 23424537
In the title picrate salt of a dihalogenated aniline derivative, C6H6ClF+·C6H2N3O7
−, the intracyclic C—C—C angles in the picrate anion cover a broad range [111.95 (12)–125.38 (13)°], while those in the aromatic cation span a much narrower range [118.25 (14)–122.33 (13)°]. In the crystal, classical N—H⋯O hydrogen bonds, as well as C—H⋯O contacts, connect the ions into layers parallel to (001).
doi:10.1107/S1600536813000718
PMCID: PMC3569773
PMID: 23424519
In the title compound, C11H10INO3, an addition product of itaconic acid anhydride and 4-iodoaniline, the least-squares planes defined by the atoms of the aromatic moiety and the non-H atoms of the carboxylic acid group enclose an angle of 74.82 (11)°. In the crystal, classical O—H⋯O hydrogen bonds formed by carboxylic groups, as well as N—H⋯O hydrogen bonds formed by amide groups, are present along with C—H⋯O contacts. Together, these connect the molecules into dimeric chains along the b-axis direction.
doi:10.1107/S160053681205012X
PMCID: PMC3588263
PMID: 23476465
In the title compound, C27H29N5O6S·H2O {systematic name: 4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate], the dihedral angle between the mean planes of the pyrimidine rings is 27.0 (1)°. The dihedral angle between the mean planes of the benzene rings is 47.7 (8)°, forming a U-shaped channel around the chain of twisted pyrimidine rings. The crystal packing is stabilized by O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds with a single water molecule, and weak O—H⋯N intermolecular interactions between the hydroxy group and one of the pyrimidine rings producing an two-dimensional supramolecular array in the bc plane. The title compound studied was a merohedral twin with the major component being approximately 57%.
doi:10.1107/S1600536812048969
PMCID: PMC3588285
PMID: 23476382
In the title compound, C14H10BrClO2, a twofold halogenated derivative of phenylated phenyloxyethanone, the least-squares planes defined by the C atoms of the aromatic rings subtend an angle of 71.31 (17)°. In the crystal, C—H⋯O contacts connect the molecules into chains along the b-axis direction.
doi:10.1107/S160053681204785X
PMCID: PMC3589050
PMID: 23476286
In the title compound, C8H8Br2O2, all non-H atoms lie essentially in a common plane (r.m.s deviation of all fitted non-H atoms = 0.0330 Å). In the crystal, weak C—H⋯O hydrogen bonds connect the molecules, forming chains which extend along the b-axis direction.
doi:10.1107/S1600536812047848
PMCID: PMC3589051
PMID: 23476287
The title compound, C24H18BrF3N4O4, is a 1,2,3-triazole derivative featuring, among others, a quinoline-derived substituent. In the crystal, C—H⋯O, C—H⋯N and C—H⋯F contacts connect the molecules into a three-dimensional network. The shortest centroid–centroid distance between two aromatic systems is 3.896 (2) Å and is found between the two different six-membered rings of the quinoline scaffold in neighbouring molecules.
doi:10.1107/S1600536812046417
PMCID: PMC3588982
PMID: 23476218
In the title compound, C19H16F3NO6, a quinoline derivative featuring an annealated furan substituent, the mean planes of the carboxy substituents are at an angle of 74.3 (2)°. In the crystal, C—H⋯O contacts result in undulating chains along [110]. C—H⋯F contacts also occur. The shortest centroid–centroid distance between rings is 3.3376 (7) Å, involving two furan rings of neighbouring molecules.
doi:10.1107/S1600536812046843
PMCID: PMC3588983
PMID: 23476219
In the title compound, C28H19BrF2O2, the C=C double bond is E-configured. In the crystal, C—H⋯O and C—H⋯F contacts connect molecules into planes perpendicular to the c axis. The shortest centroid–centroid distance between two aromatic systems is 3.6745 (12) Å between one of the para-fluorophenyl rings and its symmetry-generated equivalent.
doi:10.1107/S1600536812046831
PMCID: PMC3589015
PMID: 23476251
In the title compound, C14H19N3O2, the heterocycle adopts a 1
C
4 conformation with the N atom being one of the flap atoms. In the crystal, classical N—H⋯O hydrogen bonds and C—H⋯O contacts connect the molecules into a three-dimensional network.
doi:10.1107/S1600536812047836
PMCID: PMC3589029
PMID: 23476265
In the title compound, C22H15Cl2FO2, a chalcone derivative featuring a threefold-halogenated aromatic substituent, the conformation about the C=C bond is E. In the crystal C—H⋯F and C—H⋯Cl contacts connect the molecules into undulating sheets parallel to (101). In addition, C—H⋯π interactions are also present.
doi:10.1107/S1600536812046855
PMCID: PMC3588981
PMID: 23476217
In the title compound, C21H23N3O4S·H2O, the methylsulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydropyridine ring adopts an E
4 conformation. In the crystal, classical O—H⋯N, O—H⋯O and N—H⋯O hydrogen bonds, as well as C—H⋯O and C—H⋯S contacts, connect the molecules into a three-dimensional network.
doi:10.1107/S1600536812045333
PMCID: PMC3588844
PMID: 23468809
The asymmetric unit of the title compound, C13H10F3NO3, contains two independent molecules with similar conformations. In the crystal, N—H⋯O hydrogen bonds link alternating independent molecules into chains in [-110]. In the chain, the quinoline planes of the independent molecules are almost perpendicular to each other, forming a dihedral angle of 89.8 (1)°. π–π interactions between the aromatic rings of quinoline bicycles related by inversion centres [for two independent centrosymmetric dimers, the shortest centroid–centroid distances are 3.495 (1) and 3.603 (1) Å] link the hydrogen-bonded chains into layers parallel to (110). Weak C—H⋯F and C—H⋯O interactions further consolidate the crystal packing.
doi:10.1107/S1600536812045321
PMCID: PMC3588845
PMID: 23468810
In the title compound, C23H27N3O4, the dihydropyridine ring adopts a 1,4
B conformation. Intramolecular C—H⋯O contacts occur. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds and C—H⋯N contacts connect the molecules into strands along the a-axis direction.
doi:10.1107/S1600536812044649
PMCID: PMC3588819
PMID: 23468784
In the title pyrimidine derivative, C12H16N2OS, the tetrahydropyrimidine ring adopts an envelope conformation with the C atom of the methylene –CH2– group as the flap. In the crystal, N—H⋯O and N—H⋯S hydrogen bonds connect molecules into undulating sheets perpendicular to the a axis.
doi:10.1107/S1600536812044662
PMCID: PMC3588820
PMID: 23468785
The asymmetric unit of the title compound, C30H22N2O6, comprises a half-molecule of the cyclobutane derivative. The least-squares planes defined by the respective C atoms of the aromatic substituents intersect at angles of 76.81 (7) and 89.22 (8)° with the least-squares plane defined by the C atoms of the cyclobutane ring. In the crystal, C—H⋯O contacts connect the molecules into a three-dimensional network. The shortest centroid–centroid distance between the two different aromatic rings is 3.9601 (8) Å.
doi:10.1107/S1600536812044650
PMCID: PMC3588821
PMID: 23468786
In the title compound, C15H12ClNO, the isoxazoline ring adopts an envelope conformation with the C atom bearing an unsubstituted phenyl ring as the flap atom. The chlorinated phenyl group is nearly in-plane with the four coplanar atoms of the heterocycle and the corresponding mean planes enclosing an angle of 1.16 (7)°. The unsubstituted phenyl group attached to the envelope flap atom approaches a nearly perpendicular orientation relative to the isoxazoline ring with a dihedral angle of 74.93 (7)°. In the crystal, weak C—H⋯O, C—H⋯N and C—H⋯π interactions connect the molecules into layers perpendicular to the a axis.
doi:10.1107/S1600536812043711
PMCID: PMC3515301
PMID: 23284521
In the title compound, C21H15F2N3O2, a pyrazole derivative bearing three aromatic substituents, the central five-membered heterocyclic ring makes dihedral angles of 1.77 (14), 3.68 (13) and 72.15 (14)° with the three benzene rings. In the crystal, C—H⋯O and C—H⋯F interactions connect the molecules into double layers parallel to the bc plane.
doi:10.1107/S160053681204370X
PMCID: PMC3515302
PMID: 23284522
The title compound, C20H22N2O3, is a secondary amine featuring an amide and an ester functionality in connection with a Michael system. The conformation about the C=C bond is E. Intramolecular N—H⋯O hydrogen bonds occur. In the crystal, C—H⋯O contacts connect the molecules into chains along the b-axis direction.
doi:10.1107/S1600536812043723
PMCID: PMC3515303
PMID: 23284523
In the crystal structur of the achiral title compound, C9H8N2, N—H⋯N hydrogen bonds connect the molecules into zigzag chains in [100]. Weak intermolecular N–H⋯π interactions further consolidate the crystal packing.
doi:10.1107/S1600536812042626
PMCID: PMC3515251
PMID: 23284471
In the title compound, C20H21N3O2·H2O, the aza-substitued six-membered ring adopts a L4
B conformation. In the crystal, classical N—H⋯O, N—H⋯N and O—H⋯O hydrogen bonds connect the entities into a three-dimensional network. Intramolecular C—H⋯O contacts are also observed.
doi:10.1107/S1600536812042614
PMCID: PMC3515252
PMID: 23284472
The title compound, C21H21ClP+Br−, is the bromide salt of a mixed aryl-alkyl phosphonium cation. C–P–C angles span a range of 107.20 (10)–111.18 (10)°. The non-H atoms of the 3-chloropropyl group adopt a staggered conformation [C–C–C–Cl torsion angle: −72.0 (3)°]. In the crystal, C—H⋯Br contacts connect the entities of the title compound into a double zigzag chain along b. These chains are linked into a supramolecular layer lying parallel to (10-1) by C—H⋯π interactions.
doi:10.1107/S1600536812042122
PMCID: PMC3515220
PMID: 23284440
The title compound, C28H19ClF2O2, is a polysubstituted terphenyl derivative bearing a Michael system in which the C=C double bond has an E conformation. In the crystal, C—H⋯Cl and C—H⋯O contacts connect the molecules into layers lying perpendicular to the a axis. The shortest intercentroid distance between symmetry-related 4-fluorophenyl groups is 3.7547 (16) Å.
doi:10.1107/S1600536812017692
PMCID: PMC3344640
PMID: 22590402