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1.  (E)-1-[4-(Hex­yloxy)phen­yl]-3-(3-hy­droxy­phen­yl)prop-2-en-1-one 
There are two mol­ecules in the asymmetric unit of the title compound, C21H24O3, in which the dihedral angles between the aromatic rings are 6.4 (1) and 7.0 (1)°. The enone moiety of both mol­ecules adopts an s–cis configuration. In the crystal, inter­molecular O—H⋯O and C—H⋯O inter­actions to the same acceptor O atom generate R 2 1(6) ring motifs and further C—H⋯O inter­actions generate R 2 2(8) ring motifs. Topologically, the R 2 1(6) and R 2 2(8) ring motifs are arranged alternately, forming [001] chains of mol­ecules. The crystal structure is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536810047768
PMCID: PMC3011598  PMID: 21589557
2.  (E)-3-[4-(Hex­yloxy)phen­yl]-1-(2-hydroxy­phen­yl)prop-2-en-1-one 
In the title compound, C21H24O3, the conformation of the enone group is s–cis. The benzene rings are inclined at an angle of 7.9 (1)°. The alk­oxy tail is planar, with a maximum deviation from the least-squares plane of 0.009 (2) Å, and adopts a trans conformation throughout. An intra­molecular O—H⋯O inter­action between the keto and hydr­oxy groups forms S(6) ring motifs. In the crystal, mol­ecules are arranged in a head-to-tail manner down the a axis and are subsequently stacked along the b axis, forming mol­ecular sheets parallel to the ab plane. The crystal structure is further stabilized by weak C—H⋯π inter­actions and short C⋯O [3.376 (2) Å] contacts.
doi:10.1107/S1600536809017577
PMCID: PMC2969631  PMID: 21583159
3.  1-[3-(2-Benz­yloxy-6-hy­droxy-4-methyl­phen­yl)-5-[3,5-bis­(tri­fluoro­meth­yl)phen­yl]-4,5-di­hydro-1H-pyrazol-1-yl]propane-1-one 
In the title compound, C28H24F6N2O3, the mean plane of the central pyrazoline ring forms dihedral angles of 2.08 (9) and 69.02 (16)° with the 2-benz­yloxy-6-hy­droxy-4-methyl­phenyl and 3,5-bis­(tri­fluoro­meth­yl)phenyl rings, respectively. The dihedral angle between the mean planes of the pyrazoline and 3,5-bis­(tri­fluoro­meth­yl)phenyl rings is 68.97 (9)°. An intra­molecular O—H⋯N hydrogen bond is observed, which forms an S(6) graph-set motif. In the crystal, pairs of weak C—H⋯F halogen inter­actions link the mol­ecules into inversion dimers while molecular chains along [100] are formed by C—H⋯O contacts.
doi:10.1107/S160053681301180X
PMCID: PMC3684926  PMID: 23795028
4.  1,4-Bis(hex­yloxy)-2,5-diiodo­benzene 
The centrosymmetric title compound, C18H28I2O2, crystallized in the monoclinic space group P21/c with the alkyl chains having extended all-trans conformations, similar to those in the centrosymmetric bromo analogue [Li et al. (2008 ▶). Acta Cryst. E64, o1930] that crystallized in the triclinic space group P . The difference between the two structures lies in the orientation of the two alkyl chains with respect to the C(aromatic)—O bond. In the title compound, the O—Calk­yl—Calk­yl—Calk­yl torsion angle is 55.8 (5)°, while in the bromo analogue this angle is −179.1 (2)°. In the title compound, the C-atoms of the alkyl chain are almost coplanar [maximum deviation of 0.052 (5) Å] and this mean plane is inclined to the benzene ring by 50.3 (3)°. In the bromo-analogue, these two mean planes are almost coplanar, making a dihedral angle of 4.1 (2)°. Another difference between the crystal structures of the two compounds is that in the title compound there are no halide⋯halide inter­actions. Instead, symmetry-related mol­ecules are linked via C—H⋯π contacts, forming a two-dimensional network.
doi:10.1107/S1600536810005258
PMCID: PMC2983920  PMID: 21580664
5.  (E)-1-[4-(Hex­yloxy)phen­yl]-3-(2-hy­droxy­phen­yl)prop-2-en-1-one 
In the title compound, C21H24O3, the enone moiety adopts an s-cis conformation and the dihedral angle between the benzene rings is 12.89 (6)°. The hex­yloxy tail adopts an extended conformation. In the crystal, inversion dimers are linked by pairs of O—H⋯O hydrogen bonds and pairs of C—H⋯O inter­actions, forming two R 2 2(7) and one R 2 2(10) loops. The dimers are then arranged into sheets lying parallel to (201) and weak C—H⋯π inter­actions consolidate the packing.
doi:10.1107/S1600536812038007
PMCID: PMC3470257  PMID: 23125701
6.  (E)-3-[4-(Hex­yloxy)phen­yl]-1-(4-hydroxy­phen­yl)prop-2-en-1-one 
In the title compound, C21H24O3, the enone group adopts an s–cis conformation. The planes of the aromatic rings are inclined at an angle of 6.1 (1)°. The alk­oxy tail is not linear, with the maximum deviation from the least-squares plane being 0.375 (2) Å. Mol­ecules are connected into extended chains along the a axis through O—H⋯Ocarbon­yl hydrogen bonds and are inter­linked via C—H⋯O inter­actions to form a two-dimensional array parallel to the ab plane.
doi:10.1107/S1600536809019436
PMCID: PMC2969694  PMID: 21583279
7.  1-[3-(2,4-Dichloro-5-fluoro­phen­yl)-5-(3-methyl-2-thien­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title mol­ecule, C16H13Cl2FN2OS, the dihedral angle between the thio­phene and benzene rings is 80.34 (12)°. The pyrazoline ring is in an envelope conformation, and the plane through the four coplanar atoms makes dihedral angles of 85.13 (9) and 6.89 (10)° with the thio­phene and benzene rings, respectively. The C and O atoms of the acetyl group are nearly coplanar with the attached pyrazoline ring. In the crystal structure, inversion dimers arise from pairs of inter­molecular C—H⋯O hydrogen bonds. A short inter­molecular Cl⋯S contact of 3.4250 (13) Å is also found.
doi:10.1107/S1600536808033837
PMCID: PMC2959565  PMID: 21581020
8.  1-{2-[(E)-2-(2-Nitro­phen­yl)ethen­yl]-1-phenyl­sulfonyl-1H-indol-3-yl}ethanone 
In the title compound, C24H18N2O5S, the S atom has a distorted tetra­hedral configuration, with bond angles varying from 105.11 (7) to 119.98 (8)°. As a result of the electron-withdrawing character of the phenyl­sulfonyl group, the N—Csp 2 bond lengths [1.414 (2) and 1.413 (2) Å] are slightly longer than the reported value of 1.355 (14) Å for N atoms with a planar configuration. The indole moiety is essentially planar, with a maximum deviation of 0.0177 (14) Å for the N atom. The phenyl ring of the sulfonyl substituent makes a dihedral angle of 85.70 (7)° with the mean plane of the indole moiety. The mol­ecular structure features intra­molecular C—H⋯O hydrogen bonds, which generate S(6) and S(12) ring motifs. In the crystal, adjacent mol­ecules are linked via C—H⋯O hydrogen bonds, forming infinite C(7) chains running along the a-axis direction. The crystal packing also features C—H⋯π inter­actions, which form a three-dimensional structure.
doi:10.1107/S1600536813022241
PMCID: PMC3884461  PMID: 24427056
9.  1-{(1Z)-1-[6-(4-Chloro­phen­oxy)hex­y­l­oxy]-1-(2,4-difluoro­phen­yl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate 
In the title compound, C23H25ClF2N3O2 +·NO3 −, the triazole ring makes dihedral angles of 60.9 (4) and 25.0 (3)° with the 6-chloro­phenyl and 2,4-difluoro­phenyl rings, respectively. The mol­ecule adopts a Z configuration about the C=C double bond. In the crystal, the cations and anions are linked by N—H⋯O hydrogen bonds and weak C—H⋯O inter­actions.
doi:10.1107/S1600536811034933
PMCID: PMC3201488  PMID: 22058762
10.  1-[3-(2-Nitro­phen­yl)-5-phenyl-2-pyrazolin-1-yl]ethanone 
The title compound, C17H15N3O3, was prepared from 1-(2-nitro­phen­yl)-3-phenyl­prop-2-en-1-one and hydrazine. The dihedral angle between the benzene and phenyl rings is 74.55 (2)°. The pyrazoline ring is in a slight envelope conformation with the C atom bonded to the phenyl ring forming the flap. In the crystal structure, weak inter­molecular C—H⋯O hydrogen bonds connect mol­ecules into chains along [100].
doi:10.1107/S1600536810020611
PMCID: PMC3006741  PMID: 21587827
11.  1-[5-(4-Chloro­phen­yl)-3-(4-hy­droxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]­ethanone 
In the title compound, C17H15ClN2O2, the benzene rings form dihedral angles of 89.56 (5) and 5.87 (5)° with the mean plane of the pyrazoline ring (r.m.s. deviation = 0.084 Å). The dihedral angle between the two benzene rings is 87.57 (5)°. In the crystal, mol­ecules are linked by O—H⋯O and C—H⋯O hydrogen bonds into a helical chain along the c axis. Between the chains weak C—H⋯N and C—H⋯O inter­actions are present. The crystal studied was an inversion twin with a domain ratio of 0.72 (4):0.28 (4).
doi:10.1107/S1600536812006885
PMCID: PMC3297879  PMID: 22412682
12.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title mol­ecule, C17H14BrFN2O, the benzene rings form dihedral angles of 6.58 (6) and 85.31 (6)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0231 Å). The latter ring is planar with a maximum deviation of 0.032 (1) Å The dihedral angle between the benzene rings is 78.75 (6)°. In the crystal, weak C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into corrugated layers parallel to the ab plane.
doi:10.1107/S1600536812033351
PMCID: PMC3415024  PMID: 22905011
13.  1-(4-Benz­yloxy-5-meth­oxy-2-nitro­phen­yl)ethanone 
In the mol­ecule of the title compound, C16H15NO5, the aromatic rings are oriented at a dihedral angle of 74.89 (3)°. Intra­molecular C—H⋯O inter­actions result in the formation of a seven-membered ring. In the crystal structure, weak inter­molecular C—H⋯O inter­actions link the mol­ecules into chains along the b axis.
doi:10.1107/S1600536809011532
PMCID: PMC2977694  PMID: 21583830
14.  3-(4-Amino­phen­yl)-5-(4-meth­oxy­phen­yl)-4,5-di­hydro-1H-pyrazole-1-carbo­thio­amide 
In the mol­ecule of title pyrazoline derivative, C17H18N4OS, the pyrazole ring adopts an envelope conformation with the flap atom, which bears the meth­oxy­phenyl substituent, displaced by 0.0750 (12) Å from the plane through the other ring atoms. The two substituted benzene rings make a dihedral angle of 70.59 (6)°. The meth­oxy group is twisted slightly with respect to the attached benzene ring [Cmeth­yl—O—C—C torsion angle = −8.84 (15)°]. An intra­molecular N—H⋯N hydrogen bond occurs. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into zigzag layers parallel to the bc plane and stacked along the a axis by π–π inter­actions with centroid–centroid distances of 3.4690 (7) and 3.5792 (7) Å. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813018096
PMCID: PMC3793732  PMID: 24109319
15.  1-[3-(4-Fluoro­phen­yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C17H15FN2O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20 (5)°. In the crystal, a pair of C—H⋯O hydrogen bonds link neighbouring mol­ecules, forming an inversion dimer. The crystal structure is further consolidated by C—H⋯π inter­actions and by a π–π inter­action with a centroid–centroid distance of 3.7379 (6) Å.
doi:10.1107/S1600536812033971
PMCID: PMC3435661  PMID: 22969534
16.  1-[5-(4-Meth­oxy­phen­yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
The title mol­ecule, C18H18N2O2, is V-shaped with the pyrazoline moiety being inclined to the adjacent phenyl ring by an angle of 6.49 (9)°, while the 4-meth­oxy-substituted ring is inclined to the pyrazoline ring by 82.99 (9)°. In the crystal, adjacent mol­ecules are linked by C—H⋯O inter­actions, forming chains propagating in [100]. There are also C—H⋯π inter­actions involving adjacent mol­ecules and those related by an inversion center.
doi:10.1107/S1600536810045861
PMCID: PMC3011559  PMID: 21589470
17.  1-[4-(3,5-Difluoro­benz­yloxy)-2-hy­droxy­phen­yl]ethanone 
The title compound, C15H12F2O3, has been obtained by the reaction of 2,4-dihy­droxy­lacetonephenone, potassium carbonate and 3,5-difluoro­benzyl bromide. The hy­droxy group is involved in an intra­molecular O—H⋯O hydrogen bond in each of the two independent mol­ecules in the asymmetric unit. The dihedral angle between the aromatic rings is 0.5 (2)° in one molecule and 1.9 (2)° in the other. In the crystal, weak C—H⋯O inter­actions link the mol­ecules into tetra­meric units aligned perpendicular to b.
doi:10.1107/S1600536810033787
PMCID: PMC3007899  PMID: 21588786
18.  (E)-1-[4-(Hex­yloxy)phen­yl]-3-(4-hy­droxy­phen­yl)prop-2-en-1-one 
In the title compound, C21H24O3, inter­molecular O—H⋯O and C—H⋯O inter­actions form bifurcated acceptor bonds, generating R 2 1(6) ring motifs. These ring motifs link the mol­ecules into extended chains along [010]. The crystal structure is further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536810052086
PMCID: PMC3050273  PMID: 21522676
19.  1,4-Bis(hex­yloxy)benzene 
The asymmetric unit of the title compound, C18H30O2, contains one half-mol­ecule situated on an inversion center. The alkyl chain adopts a fully extended all-trans conformation. The C atoms of the alkyl chain are almost coplanar, with a maximum deviation of 0.042 (6) Å from the mean plane,which is inclined to the central benzene ring by 6.80 (9)°. The crystal packing exhibits no short inter­molecular contacts.
doi:10.1107/S1600536813029024
PMCID: PMC3884367  PMID: 24454143
20.  3-(4-Chloro­phen­yl)-5-(4-eth­oxy­phen­yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide ethanol monosolvate 
The asymmetric unit of the title compound, C18H18ClN3OS·C2H5OH, comprises a pyrazoline derivative and an ethanol solvent mol­ecule. In the mol­ecule of the pyrazoline derivative, the pyrazole ring adopts an envelope conformation with the C atom bearing the eth­oxy­phenyl substituent as the flap. The dihedral angle between the benzene rings is 74.22 (7)°. The eth­oxy group is coplanar with the attached benzene ring [C—O—C—Cmeth­yl = 175.50 (11)° and r.m.s. deviation = 0.0459 (1) Å for the nine non-H atoms]. In the crystal, the pyrazoline mol­ecules are linked by N—H⋯Oeth­oxy hydrogen bonds into chains along the c axis and are further linked with the solvent ethanol mol­ecules by N—H⋯Oethanol and Oethanol—H⋯S hydrogen bonds. C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813005369
PMCID: PMC3629506  PMID: 23634024
21.  1-[5-(2H-1,3-Benzodioxol-5-yl)-3-(4-methyl­phen­yl)-2-pyrazolin-1-yl]ethanone 
In the title compound, C19H18N2O3, the pyrazoline ring is close to being planar (r.m.s. deviation = 0.035 Å) and subtends dihedral angles of 2.11 (8) and 82.63 (8)° with the p-tolyl and benzene rings, respectively. In the crystal, C—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules, forming a three-dimensional network. A weak C—H⋯π inter­action involving the benzene ring is also observed.
doi:10.1107/S1600536813008817
PMCID: PMC3648258  PMID: 23723878
22.  1-(4-Chloro­phen­yl)-2-[4-hy­droxy-3-(3-meth­oxy­benzo­yl)-1,1-dioxo-2H-1λ6,2-benzothia­zin-2-yl]ethanone 
In the title mol­ecule, C24H18ClNO6S, the heterocyclic thia­zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.406 (5) and 0.444 (5) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The meth­oxy­benzoyl and the chloro­phenyl rings lie roughly parallel to each other, with a dihedral angle between the mean planes of these rings of 8.86 (10)°. The mol­ecular structure is consolidated by intra­molecular O—H⋯O and C—H⋯O inter­actions and the crystal packing is stabilized by inter­molecular O—H⋯O and C—H⋯Cl hydrogen bonds.
doi:10.1107/S160053681201029X
PMCID: PMC3344017  PMID: 22589926
23.  (2Z)-2-[(2,3-Dimethyl­phen­yl)imino]-1,2-diphenyl­ethanone 
In the title compound, C22H19NO, the 2,3-dimethyl­anilinic group is planar with an r.m.s. deviation of 0.0226 Å. The phenyl rings with the carbonyl and imine substituents are also planar with r.m.s. deviations of 0.0019 and 0.0048 Å, respectively. These phenyl rings are oriented at dihedral angles of 74.70 (5) and 79.43 (5)°, respectively, with the 2,3-dimethyl­anilinic group, whereas the dihedral angle between them is 88.28 (4)°. Weak intra­molecular C—H⋯N hydrogen bonding occurs and completes an S(5) ring motif in the mol­ecule. In the crystal, weak π–π inter­actions are present between the carbonyl-containing phenyl rings at a centroid–centroid distance of 3.5958 (12) Å. C—H⋯π inter­actions between the 2,3-dimethyl­anilinic and the carbonyl-containing phenyl rings are also present, where the C—H group is from the former.
doi:10.1107/S1600536810028217
PMCID: PMC3007434  PMID: 21588378
24.  1-(5-Hydroxy-1-phenyl-3-trifluoromethyl-1H-pyrazol-1-yl)ethanone 
The crystal structure of the title compound, C12H9F3N2O2, contains two independent mol­ecules in the asymmetric unit. The mol­ecules are chemically identical but exhibit a significant difference in the dihedral angles between the mean planes of the phenyl and pyrazole rings, with values of of 11.62 (13) and 18.17 (11)°. Moreover, the trifluoro­methyl group in one of the mol­ecules shows rotational disorder of the F atoms, with site occupancy factors of 0.929 (6) and 0.071 (6). The hydroxyl group in each of the mol­ecules shows a strong intra­molecular hydrogen bond with the carbonyl O atom, forming a six-membered ring and forcing the formyl group and pyrazole ring to be coplanarshowing C—C—C—O torsion angles of ?0.3(5)o and 0.°. Weak inter­molecular C—H⋯O and C—H⋯F inter­actions contribute to the stabilization of the crystal packing.
doi:10.1107/S1600536809051745
PMCID: PMC2980148  PMID: 21580175
25.  1-[2-(3,5-Difluoro­benz­yloxy)phen­yl]ethanone 
In the title compound, C15H12F2O2, the dihedral angle between the aromatic rings is 70.43 (4)°. The crystal packing exhibits no significantly short inter­molecular contacts.
doi:10.1107/S160053681003120X
PMCID: PMC3008130  PMID: 21588645

Results 1-25 (152946)