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1.  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
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-(2,4-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
4.  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
5.  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
6.  (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
7.  (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
8.  1-[5-(Anthracen-9-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C25H20N2O, the pyrazoline ring is nearly planar [maximum atomic deviation = 0.0254 (17) Å]; but the anthracene ring system is distorted from a coplanar structure [maximum atomic deviation = 0.181 (3) Å], the dihedral angle between the outer benzene rings being 10.68 (13)°. The pyrazoline ring is almost perpendicular to the mean plane of the anthracene ring system [dihedral angle = 76.94 (8)°], but nearly coplanar with the phenyl ring [dihedral angle = 1.63 (7)°]. π–π stacking is observed between parallel benzene rings of adjacent anthracene units, the face-to-face distance being 3.27 (3) Å. Weak intra­molecular C—H⋯N hydrogen bonding also occurs.
doi:10.1107/S160053681005018X
PMCID: PMC3050129  PMID: 21522803
9.  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
10.  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
11.  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
12.  1-[3-(Anthracen-9-yl)-5-(pyridin-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C24H19N3O, the pyrazoline ring adopts an envelope conformation with the C atom linking to the pyridine ring as the flap. The mean plane of the pyrazoline ring makes dihedral angles of 85.54 (4) and 81.66 (3)° with the pyridine ring and the anthracene ring system, respectively. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds. In addition, weak π–π inter­actions [centroid–centroid distances = 3.695 (3)–3.850 (7) Å] are observed.
doi:10.1107/S160053681201505X
PMCID: PMC3344501  PMID: 22590263
13.  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
14.  (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
15.  3,5-Bis[1-acetyl-5-(4-chloro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl]-2,6-dimethyl­pyridine tetra­hydro­furan solvate 
In the title compound, C29H27Cl2N5O2·C4H8O, the polycyclic system is composed of three parts: one central pyridine ring substituted by two functionalized pyrazoline rings. The dihedral angles between the central pyridine plane and pyrazoline planes are 5.11 (1) and 13.99 (1)°, whereas the dihedral angles between each chloro­phenyl plane and the attached pyrazoline planes are 88.65 (1) and 83.87 (1)°. Mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536808018497
PMCID: PMC2961714  PMID: 21202958
16.  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
17.  5-(4-Eth­oxy­phen­yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C17H18N4OS, a pyrazoline derivative, the pyrazoline ring adopts an envelope conformation with the C atom bonded to the benzene ring as the flap atom. The dihedral angle between the pyridine and benzene rings is 80.50 (6)°. The eth­oxy­phenyl group is approximately planar, with an r.m.s. deviation of 0.0238 (1) Å for the nine non-H atoms. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯S hydrogen bonds into a tape along the b axis. Weak C—H⋯N and C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536812006642
PMCID: PMC3297890  PMID: 22412693
18.  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
19.  3,5-Bis[1-acetyl-5-(4-chloro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl]-2,6-dimethyl­pyridine 
The title compound, C29H27Cl2N5O2, contains a central pyridine ring and two functionalized pyrazoline rings. The pyridine ring and the two attached pyrazoline rings are nearly coplanar, whereas the terminal chloro­phenyl rings are nearly perpendicular to the attached pyrazoline rings [dihedral angles = 86.78 (1) and 77.70 (1)°]. Mol­ecules are linked by weak inter­molecular C—H⋯O hydrogen bonding.
doi:10.1107/S1600536808023921
PMCID: PMC2960675  PMID: 21201689
20.  1-[5-(2-Chloro­phen­yl)-5-hy­droxy-3-methyl-4,5-dihydro-1H-pyrazol-1-yl]­ethanone 
The title compound, C12H13ClN2O2, crystallizes with two independent but very similar mol­ecules (A and B) in the asymmetric unit. The pyrazole ring in each mol­ecule has an envelope conformation. The dihedral angle between the pyrazole ring mean plane and the benzene ring is 86.07 (14)° in A and 85.99 (14)° in B. In the crystal, the A and B mol­ecules are linked via a pair of O—H⋯O hydrogen bonds, forming dimers. These dimers are further linked via C—H⋯O inter­actions to form –A–B–A–B– chains propagating along the c-axis direction.
doi:10.1107/S1600536812007283
PMCID: PMC3297897  PMID: 22412700
21.  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
22.  1-[3-(2-Naphth­yl)-5-(3,4,5-trimethoxy­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C24H24N2O4, the pendant benzene and naphthalene ring systems make dihedral angles of 87.9 (3) and 19.2 (3)°, respectively, with the central pyrazoline ring. In the crystal structure, weak C—H⋯O inter­actions help to establish the packing.
doi:10.1107/S160053680801979X
PMCID: PMC2962117  PMID: 21203327
23.  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
24.  1-[3,5-Bis(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the asymmetric unit of the title compound, C17H14F2N2O, there are three independent mol­ecules (A, B and C) which differ slightly in the relative orientations of the two fluoro­phenyl rings. In mol­ecules A and C one of the fluoro­phenyl rings is disordered over two positions, with occupancy ratios of 0.72 (2):0.28 (2) for mol­ecule A and 0.67 (2):0.33 (2) for mol­ecule C. The dihedral angle between the two fluoro­phenyl rings in the independent mol­ecules lie in the range 70.3 (3)–84.0 (3)°. In the crystal structure, the mol­ecules are linked via inter­molecular C—H⋯O and C—H⋯F hydrogen bonds and π⋯π stacking inter­actions [centroid–centroid distance = 3.7508 (13) Å], forming a three-dimensional network.
doi:10.1107/S1600536810004435
PMCID: PMC2983722  PMID: 21580348
25.  Diethyl 2,6-dimethyl-4-[4-(3-phenyl­acrylo­yloxy)phen­yl]-1,4-dihydro­pyridine-3,5-dicarboxyl­ate hemihydrate 
In the title ester derivative, C28H29NO6·0.5H2O, the 1,4-dihydro­pyridine ring has a flattened boat conformation. The mean plane is almost perpendicular to the attached benzene ring, making a dihedral angle of 86.87 (9)°. The terminal phenyl ring is inclined to the central benzene ring by 67.56 (12)°. In the crystal, mol­ecules are bridged via O—H⋯O hydrogen bonds involving the partially occupied water mol­ecule, and this arrangement is strengthened by a pair of N—H⋯O hydrogen bonds and C—H⋯O inter­actions. The ethyl atoms of one of the ethyl ester groups are disordered over two sites with an occupancy ratio of 0.716 (5):0.284 (5).
doi:10.1107/S1600536813004108
PMCID: PMC3588479  PMID: 23476574

Results 1-25 (120137)