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1.  (2E)-3-(2-Chloro-7-methyl­quinolin-3-yl)-1-(6-chloro-2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one ethanol monosolvate 
In the title ethanol solvate, C29H20Cl2N2O·C2H5OH, the quinolinyl residues form a dihedral angle of 46.41 (4)° with each other, and each is inclined [Cp—C—C=O and C=C—C—Cp (p = pyridyl) torsion angles = 54.8 (2) and 144.44 (19)°, respectively] with respect to the almost planar bridging prop-2-en-1-one residue [O=C—C=C torsion angle = −4.1 (3)°]. The ethanol solvent mol­ecule is disordered over two positions of equal occupancy and is located close to a centre of inversion. These mol­ecules reside in cavities defined by the organic mol­ecules, which are connected into a three-dimensional architecture by C—H⋯Cl, C—H⋯O and C—H⋯N inter­actions, as well as π–π contacts [inter-centroid distances = 3.5853 (10) and 3.8268 (11) Å], each involving pyridyl rings.
doi:10.1107/S1600536813022022
PMCID: PMC3884470  PMID: 24427050
2.  (2E)-3-(2-Chloro­benzo[h]quinolin-3-yl)-1-(2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one 
In the title compound, C32H21ClN2O, an almost planar (r.m.s. deviation = 0.033 Å) prop-2-en-1-one bridge links quinolinyl and benzoquinolinyl residues; the latter are twisted out of the plane of the bridge [dihedral angles = 75.94 (5) and 20.20 (5)°, respectively]. In the crystal, a three-dimensional architecture arises as a result of C—H⋯O, C—H⋯π and π–π [centroid–centroid distances involving pyridine rings = 3.5806 (7)–3.7537 (7) Å] interactions.
doi:10.1107/S1600536813021545
PMCID: PMC3884436  PMID: 24427034
3.  (2E)-3-(6-Chloro-2-meth­oxy­quinolin-3-yl)-1-(2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one acetone monosolvate 
In the title solvate, C29H21ClN2O2·C3H6O, a prop-2-en-1-one bridge links two quinolinyl residues; the latter are almost perpendicular [dihedral angle = 78.27 (6)°]. The dihedral angle between the quinonyl ring system and its pendant phenyl group is 59.78 (8)°. A small twist in the bridging prop-2-en-1-one group is noted [O=C—C=C torsion angle = −10.6 (3)°]. In the crystal, a three-dimensional architecture arises as a result of C—H⋯O and π–π stacking [centroid–centroid distances = 3.5504 (12)–3.6623 (12) Å].
doi:10.1107/S1600536813020217
PMCID: PMC3793806  PMID: 24109393
4.  (2E)-3-(2-Chloro-8-methyl­quinolin-3-yl)-1-(2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one 
In the title compound, C29H21ClN2O, there is a twist in the bridging prop-2-en-1-one group [C=C—C=O torsion angle = 22.7 (2)°]. The quinolinyl residues form a dihedral angle of 86.92 (4)°, indicating an almost perpendicular relationship. In the crystal, supra­molecular layers in the bc plane are stabilized by C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.4947 (7) Å].
doi:10.1107/S1600536813020229
PMCID: PMC3793805  PMID: 24109392
5.  (2E)-3-(6-Chloro-2-meth­oxy­quinolin-3-yl)-1-(2,4-di­methyl­quinolin-3-yl)prop-2-en-1-one 
The mol­ecule of the title compound, C24H19ClN2O2, is bent, with the dihedral angle between the terminal quinoline ring systems being 63.30 (5)°. The quinolinyl residues are connected by an almost planar prop-2-en-1-one bridge (r.m.s. deviation = 0.022 Å), with the dihedral angles between this plane and the appended quinolinyl residues being 75.86 (7) and 38.54 (7)°. The C atom of the meth­oxy group is close to coplanar with its attached ring [deviation = 0.116 (2) Å]. In the crystal, a three-dimensional architecture is constructed by meth­yl–carbonyl C—H⋯O inter­actions and π–π inter­actions between centrosymmetrically related quinolinyl residues [centroid-to-centroid separations 3.5341 (10) and 3.8719 (9) Å].
doi:10.1107/S1600536813019399
PMCID: PMC3793769  PMID: 24109356
6.  (2E)-3-(2-Chloro-8-methyl­quinolin-3-yl)-1-(2,4-di­methyl­quinolin-3-yl)prop-2-en-1-one 
In the mol­ecule of the title compound, C24H19ClN2O, the terminal quinolinyl residues are close to perpendicular to each other [dihedral angle 83.72 (4)°]. The quinolinyl residues are connected by and inclined to the prop-2-en-1-one bridge, with the Car—Car—C—C (ar = aromatic) torsion angles being 71.01 (17) and 20.6 (2)°. The crystal structure features phen­yl–carbonyl C—H⋯O inter­actions and π–π inter­actions between centrosymmetrically related quinolinyl residues [3.5341 (10) and 3.8719 (9) Å], which together lead to a three-dimensional architecture.
doi:10.1107/S1600536813019405
PMCID: PMC3793770  PMID: 24109357
7.  10a-Hy­droxy-9-(4-meth­oxy­phen­yl)-3,4,5,6,7,8a,9,10a-octa­hydro-1H-xanthene-1,8(2H)-dione 
In the title compound, C20H22O5, the tetra­hydro­pyran, cyclo­hexene and cyclo­hexane rings of the xanthene ring system adopt half-chair, half-boat and chair conformations, respectively. The mean plane of the four roughly planar atoms of the tetra­hydro­pyran ring (r.m.s. deviation = 0.111 Å) forms a dihedral angle of 82.91 (4)° with the meth­oxy­benzene group. In the crystal, mol­ecules are linked via O—H⋯O and C—H⋯O hydrogen bonds into sheets lying parallel to the ac plane. The crystal is further consolidated by weak C—H⋯π inter­actions.
doi:10.1107/S160053681203005X
PMCID: PMC3414299  PMID: 22904832
8.  Diethyl 2,6-dihy­droxy-4-(3-nitro­phen­yl)-2,6-bis­(trifluoro­meth­yl)piperidine-3,5-dicarboxyl­ate 
In the title compound, C19H20F6N2O8, the eth­oxy and ethyl groups are disordered over two sets of sites, with occupancy ratios of 0.212 (18):0.788 (18) and 0.746 (6):0.254 (6), respectively. The piperidine ring adopts a chair conformation. In the mol­ecule, intra­molecular O—H⋯O hydrogen bonds form two S(6) ring motifs. In the crystal, mol­ecules are linked via O—H⋯O and C—H⋯O hydrogen bonds, forming dimers.
doi:10.1107/S1600536811055346
PMCID: PMC3275076  PMID: 22347021
9.  Diisobutyl 4-(3-eth­oxy-4-hy­droxy­phen­yl)-2,6-dimethyl-1,4-dihydro­pyridine-3,5-dicarboxyl­ate 
The asymmetric unit of the title compound, C25H35NO6, contains two independent mol­ecules. In each mol­ecule, the 1,4-dihydro­pyridine ring adopts a flattened boat conformation. The dihedral angles between the 1,4-dihydro­pyridine and benzene rings are 87.55 (7) and 87.23 (7)°. In one of these mol­ecules, one of the isobutyl groups is disordered over two sets of sites, with an occupancy ratio of 0.890 (2):0.110 (2). In the crystal, mol­ecules are linked through N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds forming two-dimensional networks parallel to the ab plane. The crystal structure is further stabilized by weak C—H⋯π inter­actions.
doi:10.1107/S1600536811055334
PMCID: PMC3274982  PMID: 22346927
10.  3-Ethyl-4-methyl-1H-pyrazol-2-ium-5-olate 
The title compound, C6H10N2O, is a zwitterionic pyrazole derivative. The crystal packing is predominantly governed by a three-center iminium–amine N+—H⋯O−⋯H—N inter­action, leading to an undulating sheet-like structure lying parallel to (100).
doi:10.1107/S160053681102808X
PMCID: PMC3213569  PMID: 22091146
11.  9-(4-Hy­droxy­phen­yl)-3,3,6,6-tetra­methyl-4,5,6,9-tetra­hydro-3H-xanthene-1,8(2H,7H)-dione 
In the title compound, C23H26O4, the two cyclo­hexene rings adopt envelope conformations whereas the pyran ring adopts a boat conformation. In the crystal, pairs of inter­molecular O—H⋯O hydrogen bonds link the mol­ecules into inversion dimers.
doi:10.1107/S160053681102527X
PMCID: PMC3212272  PMID: 22090929
12.  4-{[5-(4-Chloro­phen­yl)-1-(4-fluoro­phen­yl)-1H-pyrazol-3-yl]carbon­yl}-N-ethyl­piperazine-1-carboxamide 
The asymmetric unit of the title compound, C23H23ClFN5O2, contains two crystallographically independent mol­ecules. In one mol­ecule, the pyrazole ring makes dihedral angles of 43.93 (7) and 35.82 (7)°, respectively, with the fluoro- and chloro-substituted benzene rings, while the corresponding angles in the other mol­ecule are 52.26 (8) and 36.85 (7)°. The piperazine rings adopt chair conformations. In the crystal, adjacent mol­ecules are connected via inter­molecular N—H⋯O, C—H⋯F, C—H⋯N and C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure is further stabilized by a weak π–π inter­action with a centroid–centroid distance of 3.6610 (8) Å and by C—H⋯π inter­actions.
doi:10.1107/S1600536811023178
PMCID: PMC3151813  PMID: 21837133
13.  (E)-3-[4-(Dimethyl­amino)­phen­yl]-1-(2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one 0.7-hydrate 
In the title compound, C27H24N2O·0.7H2O, the quinoline ring system is approximately planar, with a maximum deviation of 0.011 (1) Å, and forms dihedral angles of 74.70 (4) and 80.14 (4)° with the phenyl and benzene rings, respectively. In the crystal, the mol­ecules are linked to the water mol­ecules via inter­molecular O—H⋯N hydrogen bonds and further stabilized by C—H⋯π inter­actions involving the centroid of the benzene ring of the quinoline group. This benzene ring is observed to form a π–π inter­action with an adjacent pyridine ring [centroid–centroid distance = 3.7120 (6) Å].
doi:10.1107/S1600536811019088
PMCID: PMC3120557  PMID: 21754884
14.  (E)-1-(2-Methyl-4-phenyl­quinolin-3-yl)-3-phenyl­prop-2-en-1-one 
In the title compound, C25H19NO, the quinoline ring system is approximately planar, with a maximum deviation of 0.32 (1) Å, and forms dihedral angles of 80.74 (3) and 81.71 (4)° with the two phenyl rings. In the crystal. mol­ecules are stacked along the b axis by way of a C—H⋯π inter­action and a weak π–π inter­action between the pyridine and phenyl rings with a centroid–centroid distance of 3.6924 (5) Å.
doi:10.1107/S1600536811007057
PMCID: PMC3100028  PMID: 21754059
15.  1,3-Dimethyl-4-phenyl­sulfanyl-1H-pyrazol-5-ol 
In the title compound, C11H12N2OS, the pyrazole ring makes a dihedral angle of 85.40 (8)° with the phenyl ring. In the crystal, inter­molecular N—H⋯O and C—H⋯O hydrogen bonds link mol­ecules into a two-dimensional network parallel to the bc plane.
doi:10.1107/S1600536811004922
PMCID: PMC3052103  PMID: 21522387
16.  (2E)-1-(6-Chloro-2-methyl-4-phenyl­quinolin-3-yl)-3-(4-chloro­phen­yl)prop-2-en-1-one 
Two independent mol­ecules comprise the asymmetric unit of the title chalcone, C25H17Cl2NO, and while each has an E configuration about the ethyl­ene double bond, they differ in the relative orientations of the carbonyl and ethyl­ene double bonds within the prop-2-en-1-one residues, i.e. anti and syn. For each mol­ecule, the benzene [dihedral angles = 71.04 (9) and 73.34 (12)°] and prop-2-en-1-one [C—C—C—O = 91.2 (2) and −119.1 (3)°] substituents are twisted out of the plane of the quinoline moiety to which they are attached. The crystal structure is stabilized by C—H⋯π and π–π [Cg(quinoline)⋯Cg(quinoline) = 3.7809 (12) and 3.8446 (11) Å] inter­actions.
doi:10.1107/S1600536811004740
PMCID: PMC3052117  PMID: 21522380
17.  (E)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one 
In the title compound, C11H10O3, the benzodioxole ring adopts a flattened [puckering parameters: q 2 = 0.107 (2) Å, ϕ2 = 160 (1)°] envelope conformation with the methylene C atom as the flap. The crystal packing features chains, parallel to the c axis, composed of dimers connected by weak C—H–O hydrogen bonds and extending in layers in the bc plane.
doi:10.1107/S1600536811004077
PMCID: PMC3052036  PMID: 21522344
18.  3-Isobutyl-4-phenyl­sulfan­yl-1H-pyrazol-5-ol 
The asymmetric unit of the title compound, C13H16N2OS, contains two independent mol­ecules (A and B). The pyrazole ring [maximum deviations = 0.0049 (17) Å in mol­ecule A and 0.0112 (19) Å in mol­ecule B] makes a dihedral angle of 70.23 (11) and 73.18 (12)° with the phenyl ring in mol­ecules A and B, respectively. The isobutyl group in mol­ecule B is disordered over two sets of sites with a ratio of refined occupancies of 0.858 (5):0.142 (5). In the crystal, mol­ecules A and B are linked via a pair of inter­molecular N—H⋯O hydrogen bonds, generating an R 2 2(8) ring motif. These ring motifs are further linked into two-dimensional arrays parallel to the bc plane by inter­molecular N—H⋯O and weak C—H⋯S hydrogen bonds. The crystal is further stablized by weak π–π inter­actions [centroid–centroid distances = 3.5698 (13) and 3.5287 (12) Å].
doi:10.1107/S1600536811002170
PMCID: PMC3051470  PMID: 21523124
19.  4-Methyl-5-phenyl-1H-pyrazol-3(2H)-one 
The asymmetric unit of the title compound, C10H10N2O, contains two crystallographically independent mol­ecules with similar geometries, which exist in the keto form. The C=O bond lengths are 1.2878 (12) Å in mol­ecule A and 1.2890 (12) Å in mol­ecule B, indicating that the compound undergoes enol-to-keto tautomerism during the crystallization process. In mol­ecule A, the pyrazole ring is approximately planar [maximum deviation = 0.007 (1) Å] and forms a dihedral angle of 36.67 (6)° with the attached phenyl ring. In mol­ecule B, the dihedral angle formed between the pyrazole ring [maximum deviation = 0.017 (1) Å] and the phenyl ring is 41.19 (6)°. In the crystal, inter­molecular N—H⋯O hydrogen bonds link neighbouring mol­ecules into dimers generating R 2 2(8) ring motifs. These dimers are linked into ribbons along [101] via inter­molecular N—H⋯O hydrogen bonds, forming R 4 2(10) ring motifs.
doi:10.1107/S160053681005213X
PMCID: PMC3050219  PMID: 21522659
20.  4a-Hy­droxy-9-(2-meth­oxy­phen­yl)-4,4a,5,6,7,8,9,9a-octa­hydro-3H-xanthene-1,8(2H)-dione 
In the title compound, C20H22O5, an S(6) ring motif is formed by an intra­molecular C—H⋯O hydrogen bond, which contributes to the stabilization of the mol­ecule. In the xanthene system, the cyclo­hexane ring adopts a chair conformation, the cyclo­hexene ring adopts a half-boat conformation and the tetra­hydro­pyran ring adopts a half-chair conformation. The mean plane of the four essentially planar atoms of the tetra­hydro­pyran ring [r.m.s deviation = 0.092 (1) Å] forms a dihedral angle of 64.13 (6)° with the mean plane of the meth­oxy­phenyl group. In the crystal, inter­molecular O—H⋯O and weak C—H⋯O hydrogen bonds link mol­ecules into chains along the a axis, which are further stabilized by C—H⋯π inter­actions.
doi:10.1107/S1600536810050191
PMCID: PMC3050262  PMID: 21522746
21.  (2E)-3-(4-Eth­oxy­phen­yl)-1-(2-methyl-4-phenyl­quinolin-3-yl)prop-2-en-1-one monohydrate 
The title hydrate, C27H23NO2·H2O, features an almost planar quinoline residue (r.m.s. deviation = 0.015 Å) with the benzene [dihedral angle = 63.80 (7) °] and chalcone [C—C—C—O torsion angle = −103.38 (18)°] substituents twisted significantly out of its plane. The configuration about the C=C bond [1.340 (2) Å] is E. In the crystal, mol­ecules related by the 21 symmetry operation are linked along the b axis via water mol­ecules that form O—H⋯Oc and O—H⋯Nq hydrogen bonds (c = carbonyl and q = quinoline). A C—H⋯O inter­action also occurs.
doi:10.1107/S1600536810048026
PMCID: PMC3011764  PMID: 21589564
22.  3-(2,5-Dimethyl­furan-3-yl)-1H-pyrazol-5-ol–ethyl 3-(propan-2-yl­idene)carbazate (1/1). Corrigendum 
Corrigendum to Acta Cryst. (2010), E66, o3020–o3021.
The address of three of the authors in the paper by Shahani et al. [Acta Cryst. (2010), E66, o3020–o3021] is corrected.
doi:10.1107/S1600536810047859
PMCID: PMC3011539  PMID: 21589200
23.  3-(2,5-Dimethyl­furan-3-yl)-1H-pyrazol-5-ol–ethyl 3-(propan-2-yl­idene)carbazate (1/1) 
In the title 1:1 adduct, C6H12N2O2·C9H10N2O2, the maximum deviations from the 1H-pyrazole-5-ol and furan rings are 0.014 (1) and 0.003 (1) Å, respectively. The dihedral angle formed between the 1H-pyrazol-5-ol and 2,5-dimethyl­furan rings is 21.07 (5)°. In the crystal, pairs of inter­molecular O—H⋯N hydrogen bonds form inversion dimers of the 3-(2,5-dimethyl­furan-3-yl)-1H-pyrazol-5-ol species, generating R 2 2(8) ring motifs. Mol­ecules are further linked by inter­molecular N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds to form ribbons along the [010] direction containing bifurcated R 1 2(5) and R 2 1(7) ring motifs. Further stablization of the packing is provided by weak π–π [centroid–centroid distance = 3.5686 (15) Å] and C—H⋯π inter­actions.
doi:10.1107/S1600536810043886
PMCID: PMC3009126  PMID: 21589178
24.  4,5,6,7,8,9-Hexahydro-2H-cyclo­octa[c]pyrazol-1-ium-3-olate 
The title compound, C9H14N2O, exists in the zwitterionic form in the crystal. The cyclo­octane ring adopts a twisted boat-chair conformation. In the crystal, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into sheets lying parallel to bc. The structure is also stabilized by π–π inter­actions, with a centroid-to-centroid distance of 3.5684 (8) Å.
doi:10.1107/S1600536810043904
PMCID: PMC3009207  PMID: 21589177
25.  Ethyl 2-[5-(4-chloro­phen­yl)-1-(4-fluoro­phen­yl)-1H-pyrazol-3-yl]-4-methyl­thia­zole-5-carboxyl­ate 
In the title compound, C22H17ClFN3O2S, the pyrazole ring is approximately planar with a maximum deviation of 0.001 (4) Å and makes dihedral angles of 4.95 (19), 35.78 (18) and 54.73 (18)° with the thia­zole, fluoro­benzene and chloro­benzene rings, respectively. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into chains along the a axis.
doi:10.1107/S1600536810042066
PMCID: PMC3009042  PMID: 21589099

Results 1-25 (67)