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1.  2-(4-Bromo­phen­yl)-2-oxoethyl naphthalene-1-carboxyl­ate 
In the title compound, C19H13BrO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.20 (5)°. In the crystal, C—H⋯O contacts connect the mol­ecules into undulating sheets parallel (100).
doi:10.1107/S160053681300843X
PMCID: PMC3647847  PMID: 23723813
2.  Bis(pyridin-2-ylmeth­yl)ammonium nitrate 
In the title compound, C12H14N3 +·NO3 −, the mononitrate of protonated bis­(pyridin-2-ylmeth­yl)amine, the least-squares planes defined by the non-H atoms of the two aromatic moieties inter­sect at an angle of 7.91 (6)°. In the crystal, N—H⋯N, N—H⋯O and C—H⋯N hydrogen bonds, as well as C—H⋯O contacts, connect the entities into a three-dimensional network. The shortest centroid–centroid distance between two aromatic systems is 3.7255 (8) Å and is apparent between the two different aromatic moieties.
doi:10.1107/S1600536813008593
PMCID: PMC3647857  PMID: 23723823
3.  2-(4-Chloro­phen­yl)-2-oxoethyl naphthalene-1-carboxyl­ate 
In the title compound, C19H13ClO3, an ester of 1-naphthoic acid with an aromatic alcohol, the least-squares planes defined by the C atoms of the respective aromatic systems enclose an angle of 77.16 (3)°. In the crystal, C—H⋯O contacts connect the mol­ecules into undulating sheets parallel to the bc plane.
doi:10.1107/S1600536813006958
PMCID: PMC3629603  PMID: 23634090
4.  2,4-Dichloro­benzyl 2-meth­oxy­benzoate 
In the title compound, C15H12Cl2O3, the aromatic rings make a dihedral angle of 10.78 (4)°. In the molecule, there is a short C—H⋯O contact. In the crystal, C—H⋯O contacts connect the mol­ecules into C(7)C(8) chains along the b axis. The shortest inter­centroid distance between two benzoic acid aromatic systems is 3.7416 (8) Å.
doi:10.1107/S1600536813006156
PMCID: PMC3629538  PMID: 23634056
5.  3,3,3-Trifluoro-2-hydr­oxy-2-(trifluoro­meth­yl)propionic acid 
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
6.  rac-3,3,3-Trifluoro­lactic acid 
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
7.  4-[Bis(4-fluoro­phen­yl)meth­yl]-1-[(2E)-3-phenyl­prop-2-en-1-yl]piperazin-1-ium 3-carb­oxy­propano­ate 
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
8.  3-Chloro-4-fluoro­anilinium picrate 
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
9.  4-(4-Iodo­anilino)-2-methyl­ene-4-oxo­butanoic acid 
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
10.  Bosentan monohydrate 
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
11.  1-(4-Bromo­phen­yl)-2-(2-chloro­phen­oxy)ethanone 
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
12.  1,5-Dibromo-2,4-dimeth­oxy­benzene 
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
13.  Ethyl 4-({1-[2-(4-bromo­phen­yl)-2-oxo­eth­yl]-1H-1,2,3-triazol-4-yl}meth­oxy)-8-(trifluoro­meth­yl)quinoline-3-carboxyl­ate 
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
14.  Ethyl 3-(2-eth­oxy-2-oxoeth­oxy)-6-(tri­fluoro­meth­yl)furo[3,2-c]quinoline-2-carboxyl­ate 
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
15.  (2E)-3-(4-Bromo­phen­yl)-1-(4,4′′-difluoro-5′-meth­oxy-1,1′:3′,1′′-terphenyl-4′-yl)prop-2-en-1-one 
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
16.  N 1-(4-Methyl­phen­yl)piperidine-1,4-dicarboxamide 
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
17.  (2E)-3-[4-(Benz­yloxy)phen­yl]-1-(2,6-dichloro-3-fluoro­phen­yl)prop-2-en-1-one 
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
18.  Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate 
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
19.  Ethyl 4-oxo-8-trifluoro­methyl-1,4-dihydro­quinoline-3-carboxyl­ate 
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
20.  Diethyl 2,6-dimethyl-4-[5-(4-methyl­phen­yl)-1H-pyrazol-4-yl]-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
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
21.  4-Meth­oxy-4-methyl-6-phenyl-1,3-diazinane-2-thione 
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
22.  [3-Benzoyl-2,4-bis­(3-nitro­phen­yl)cyclo­but­yl](phen­yl)methanone 
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
23.  3-(4-Chloro­phen­yl)-5-phenyl-4,5-di­hydro-1,3-oxazole 
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
24.  3,5-Bis(4-fluoro­phen­yl)-1-(4-nitro­phen­yl)-4,5-dihydro-1H-pyrazole 
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
25.  Ethyl (Z)-3-(4-methyl­anilino)-2-[(4-methyl­phen­yl)carbamo­yl]prop-2-enoate 
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

Results 1-25 (113)