PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (221258)

Clipboard (0)
None

Related Articles

1.  (4-Methyl­phen­yl)[1-(4-methyl­phen­yl)-3-(5-nitro-2-fur­yl)-1H-pyrazol-4-yl]methanone 
In the title pyrazole compound, C22H17N3O4, an intra­molecular C—H⋯O contact generates a seven-membered ring, producing an S(7) ring motif. The furan and pyrazole rings are essentially planar [maximum deviations = 0.004 (1) and 0.004 (2) Å, respectively] and are almost coplanar, making a dihedral angle of 3.75 (10)°. One of the methyl­phenyl groups is inclined to the pyrazole ring, as indicated by the dihedral angle of 48.41 (9)°. In the crystal structure, mol­ecules are linked into chains along [10] by C—H⋯O contacts. The crystal structure is further stabilized by π–π inter­actions [centroid–centroid distance = 3.4437 (10) Å].
doi:10.1107/S1600536809047758
PMCID: PMC2972131  PMID: 21578827
2.  (2E)-3-(3-Bromo-4-meth­oxy­phen­yl)-1-(4-methyl­phen­yl)prop-2-en-1-one 
The overall shape of the mol­ecule of the title compound, C17H15BrO2, can be described by the dihedral angles between three planar fragments: 1-bromo-2-meth­oxy­phenyl ring [maximum deviation = 0.003 (2) Å], the central prop-2-en-1-one chain [maximum deviation = 0.005 (2) Å], and the methyl­phenyl ring [maximum deviation = 0.004 (2) Å]. The terminal planes are twisted by 10.37 (12)°, while the central plane is almost coplanar with the methyl­phenyl ring [3.30 (13)°], but the dihedral angle with the other phenyl ring is significantly larger [8.76 (16)°]. In the crystal, mol­ecules are linked into chains along [001] by three C—H⋯O hydrogen bonds. These chains inter­act with each other by means of weak π–π contacts [centroid–centroid distances = 3.73 (1) and 3.44 (1) Å]. An inter­molecular C—H⋯Br inter­action also occurs.
doi:10.1107/S1600536811011482
PMCID: PMC3099759  PMID: 21754040
3.  2-Amino-4-(4-methyl­phen­yl)-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile 
The 4H-pyran ring of the title compound, C17H16N2O2, is nearly planar [maximum deviation = 0.077 (2) Å] and the cyclo­hexene ring adopts a flattened chair conformation [puckering parameters: Q T = 0.435 (2) Å, θ = 122.0 (3)° and ϕ = 53.5 (3)°]. The 4H-pyran ring is almost perpendicular to the benzene ring [dihedral angle = 87.23 (8)°] and is almost coplanar with the mean plane of the cyclo­hexene ring [dihedral angle = 8.01 (8)°]. In the crystal, inversion-related mol­ecules are linked by pairs of inter­molecular N—H⋯N hydrogen bonds, forming inversion dimers with R 2 2(12) ring motifs. These dimers are further connected by N—H⋯O and C—H⋯N hydrogen bonds, forming a layer structure extending parallel to (0-12). Mol­ecules within the layers inter­act with each other via C—H⋯π inter­actions.
doi:10.1107/S1600536812029480
PMCID: PMC3414183  PMID: 22904790
4.  (2E)-4-(4-Bromo­phen­yl)-2-{(2Z)-[1-(4-methyl­phen­yl)ethyl­idene]hydrazinyl­idene}-3-phenyl-2,3-di­hydro-1,3-thia­zole 
In the title compound, C24H20BrN3S, the di­hydro­thia­zole ring is approximately planar, with a maximum deviation of 0.008 (2) Å, and is twisted with respect to the 4-bromo­phenyl ring, the phenyl ring and methyl­phenyl ring, making dihedral angles of 47.96 (8), 59.52 (9) and 16.96 (9)°, respectively. In the crystal, weak C—H⋯π inter­actions link inversion-related mol­ecules into supra­molecular dimers.
doi:10.1107/S1600536813025506
PMCID: PMC3790424  PMID: 24098243
5.  4-{(4-Chloro­phen­yl)[4-(4-methyl­phen­yl)-1,2,3-selenadiazol-5-yl]meth­yl}-4,5,6,7-tetra­hydro-1,2,3-benzoselenadiazole 
In the title compound, C22H19ClN4Se2, the mean plane of the non-fused selenadiazole ring forms dihedral angles of 54.20 (16)° and 70.48 (11)°, respectively, with the essentially planar [maximum deviations of 0.025 (5) and 0.009 (2) Å, respectively] methyl­phenyl and chloro­phenyl substituents. The tetra­hydro-1,2,3-benzoselenadiazole group is disordered over two sets of sites with a refined occupancy ratio of 0.802 (5):0.198 (5). In the crystal, weak inter­molecular C—H⋯N inter­actions are observed.
doi:10.1107/S160053681101751X
PMCID: PMC3120601  PMID: 21754802
6.  3-[4-Amino-3-(4-methyl­phen­yl)-5-sulfanyl­idene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-3-(2-chloro­phen­yl)-1-phenyl­propan-1-one 
In the title mol­ecule, C24H21ClN4OS, the 1,2,4-triazole ring forms dihedral angles of 37.2 (2), 71.9 (2) and 84.9 (2) ° with the three benzene rings. In the crystal, weak inter­molecular N—H⋯S hydrogen bonds link the mol­ecules into centrosymmetric dimers.
doi:10.1107/S1600536811023993
PMCID: PMC3151860  PMID: 21837166
7.  1-(4-Methyl­benz­yl)-2-(4-methyl­phen­yl)-1H-benzimidazole 
The title compound, C22H20N2, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The benzimidazole units are almost planar [maximum deviations = 0.0161 (8) Å for A and 0.0276 (8) Å for B]. The dihedral angles between the benzimidazole unit and the benzene rings of the 4-methyl­benzyl and 4-methyl­phenyl groups are 76.64 (3) and 46.87 (4)°, respectively, in mol­ecule A. The corresponding values in mol­ecule B are 86.31 (2) and 39.14 (4)°. The dihedral angles between the planes of the two benzene rings are 73.73 (3) and 80.69 (4)° in mol­ecules A and B, respectively. Pairs of weak inter­molecular C—H⋯N hydrogen bonds link B mol­ecules, forming centrosymmetric dimers with R 2 2(8) ring motifs. There are no significant corresponding inter­actions involving the A mol­ecules.
doi:10.1107/S160053681105077X
PMCID: PMC3239139  PMID: 22199987
8.  6-(2-Methyl­phen­yl)-3-(3,4,5-trimethoxy­phen­yl)-1,2,4-triazolo[3,4-b][1,3,4]thia­diazole 
In the mol­ecule of the title compound, C19H18N4O3S, the planar central heterocylic ring system is oriented with respect to the trimethoxy­phenyl and 2-methyl­phenyl rings at dihedral angles of 4.43 (3) and 4.32 (3)°, respectively. The dihedral angle between the two benzene rings is 7.65 (4)°. In the crystal structure, inter­molecular C—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric R 2 2(18) dimers. These dimers are connected via a C—H⋯π contact between the 2-methyl­phenyl and trimethoxy­phenyl rings, and a π–π contact between the thia­diazole and trimethoxy­phenyl rings [interplanar distance 3.51 Å, dihedral angles 4.17(4)°]. An intramolecular C—H⋯N hydrogen bond is also present.
doi:10.1107/S160053680802062X
PMCID: PMC2962111  PMID: 21203193
9.  2-(4-Fluoro­phen­yl)-4,5-dimethyl-1-(4-methyl­phen­yl)-1H-imidazole 
In the title mol­ecule, C18H17FN2, the imidazole ring is essentially planar [maximum deviation of 0.005 (1) Å and makes dihedral angles of 72.33 (8) and 18.71 (8)° with the methyl­phenyl and fluoro­phenyl rings, respectively. The dihedral angle between the two benzene rings is 75.05 (7)°. The crystal packing is stabilized by inter­molecular C—H⋯N hydrogen bonds.
doi:10.1107/S1600536810022841
PMCID: PMC3006898  PMID: 21587923
10.  1-(4-Methyl­phen­yl)-2-[4-(trifluoro­methyl)phen­yl]-1H-phenanthro[9,10-d]imida­zole 
In the title compound, C29H19F3N2, the tetra­cyclic ring system is essentially planar [maximum deviation from the best plane = 0.076 (1) Å] and makes dihedral angles of 78.10 (5) and 33.71 (4)° with the methyl­phenyl and fluoro­phenyl rings, respectively. An intra­molecular C—H⋯π inter­action occurs. In the crystal, pairs of C—H⋯π inter­actions link inversion-related mol­ecules.
doi:10.1107/S1600536813009471
PMCID: PMC3648243  PMID: 23723863
11.  4-{2-Meth­oxy-6-[(4-methyl­phen­yl)imino­meth­yl]phen­oxy}phthalonitrile 
In the mol­ecule of the title compound, C23H17N3O2, the methoxy­phenyl ring is oriented at dihedral angles of 13.34 (12) and 88.83 (12)° with respect to the methyl­phenyl and phthalonitrile rings, respectively; the dihedral angle between methyl­phenyl and phthalonitrile rings is 89.67 (10)°. In the crystal structure, weak inter­molecular C—H⋯N inter­actions link mol­ecules into chains. A weak C—H⋯π inter­action is also found..
doi:10.1107/S1600536809015402
PMCID: PMC2977837  PMID: 21583974
12.  1-(4-Meth­oxy­phen­yl)-4-(4-methyl­phen­yl)-3-phen­oxy­azetidin-2-one 
The central β-lactam ring of the title compound, C23H21NO3, is almost planar (r.m.s. deviation = 0.032Å). The meth­oxy­benzene ring is almost coplanar with the β-lactam ring [dihedral angle = 1.87 (11)°], whereas the tolyl ring is almost normal to it [75.73 (12)°]. The dihedral angle between the β-lactam ring and the O-bonded phenyl ring is 51.95 (12)°. An intra­molecular C—H⋯O inter­action generates an S(6) ring. The crystal structure features inter­molecular C—H⋯O hydrogen bonds, forming layers parallel to (011), and weak C—H⋯π inter­actions. Two aromatic π–π stacking inter­actions [centroid–centroid distances = 3.6744 (12) and 3.6799 (11) Å] are also observed.
doi:10.1107/S1600536811000663
PMCID: PMC3051730  PMID: 21523012
13.  4-Methyl-N-(4-methyl­phenyl­sulfon­yl)-N-[4-(4-methyl­phen­yl)-1,3-thia­zol-2-yl]benzene­sulfonamide 
There are two independent mol­ecules in the asymmetric unit of the title compound, C24H22N2O4S3. In each, the sulfonamide N atoms reveal nearly a trigonal-planar geometry with two S atoms of the O=S=O groups and one C atom of the thia­zole ring; the angles around the N atoms are between 117.00 (13) and 123.86 (9)°. The methyl­phenyl­sulfonyl groups are in anti conformations, forming dihedral angles of 78.00 (7)/72.53 (5) and 77.09 (6)/71.50 (7)° with the trigonal S—N—S planes in the two mol­ecules. The thia­zole groups are rotated around the C—N bonds and are almost perpendicular to the S—N—S plane [dihedral angles of 78.00 (7)/72.53 (5) and 77.09 (6)/71.50 (7)°]. In the crystal, pairs of C—H⋯O inter­actions, with the O atoms of the sulfonamide groups as acceptors, link each of the independent mol­ecules into inversion dimers.
doi:10.1107/S1600536813032145
PMCID: PMC3914048  PMID: 24526999
14.  (E)-3-[4-(Dimethyl­amino)phen­yl]-1-(4-methyl­phen­yl)prop-2-en-1-one 
In the title compound, C18H19NO, the dihedral angle between 4-methyl­phenyl and 4-(dimethyl­amino)phenyl rings is 45.5 (3)°. The C—C=C—C torsion angle of 173.8 (3)° indicates that the mol­ecule adopts an E configuration. The dimethyl­amino group is nearly coplanar with the attached benzene ring, making a dihedral angle of 2.7 (3)°. Weak inter­molecular C—H⋯π inter­actions are observed in the crystal structure.
doi:10.1107/S1600536809052398
PMCID: PMC2980133  PMID: 21580060
15.  2-(1H-Benzotriazol-1-yl)-3-(2,6-dichloro­phen­yl)-1-phenyl­propan-1-ol 
The asymmetric unit of the title compound, C21H17Cl2N3O, contains two crystallographically independent mol­ecules with similar conformations. The benzotriazole ring is oriented at dihedral angles of 30.61 (5) and 43.36 (5)°, respectively, to the phenyl and dichloro­phenyl rings in one mol­ecule, and 32.25 (5) and 41.04 (5)° in the other. The dihedral angles between the phenyl and dichloro­phenyl rings are 66.38 (7) and 66.14 (6)° in the two mol­ecules. An intra­molecular O—H⋯N hydrogen bond links the benzotriazole ring and phenyl­propanol unit in each mol­ecule. In the crystal, weak inter­molecular C—H⋯N hydrogen bonds link the mol­ecules into chains along the a axis. π–π stacking between the dichloro­phenyl rings [centroid–centroid distances = 3.809 (1) and 3.735 (1) Å] may further stabilize the crystal structure.
doi:10.1107/S1600536811034738
PMCID: PMC3200780  PMID: 22064838
16.  5-(4-Fluoro­phen­yl)-2-(4-methyl­phen­yl)-3-methyl­sulfanyl-1-benzo­furan 
The asymmetric unit of the title compound, C22H17FOS, contains two independent mol­ecules (A and B). The dihedral angles between the benzo­furan ring systems [r.m.s. deviations of 0.026 (1), 0.004 (1) and 0.003 (1) Å, respectively, for mol­ecule A, and 0.002 (1), 0.004 (1) and 0.005 (1) Å for B] and the pendant 4-fluoro­phenyl and 4-methyl­phenyl rings are 39.48 (4) and 30.86 (5)°, respectively, for mol­ecule A, and 33.34 (6) and 20.99 (8)° for B. In the crystal, mol­ecules are linked by weak C—H⋯F and C—H⋯π inter­actions, resulting in a three-dimensional network.
doi:10.1107/S1600536814002402
PMCID: PMC3998457  PMID: 24764974
17.  Methyl 3-[(1H-benzimidazol-1-yl)meth­yl]-1-methyl-4-(4-methyl­phen­yl)-2′-oxopyrrolidine-2-spiro-3′-1-benzimidazole-3-carboxyl­ate 
In the title compound, C29H28N4O3, the pyrrolidine ring adopts a twist conformation whereas the oxindole and benzimidazole residues are approximately planar with maximum deviations of 0.159 (1) and 0.011 (1) Å, respectively. The oxindole residue is almost perpendicular to the benzimidazole residue, making a dihedral angle of 89.2 (1)°. The methyl-substituted benzene ring is oriented at angles of 47.7 (1) and 71.0 (1)°, respectively, with respect to the oxindole and benzimidazole residues. An intra­molecular C—H⋯O hydrogen bond is observed. In the crystal, mol­ecules associate via N—H⋯N hydrogen bonds, forming R 2 2(9) dimers.
doi:10.1107/S1600536810035312
PMCID: PMC2983424  PMID: 21587504
18.  5-Chloro-3-ethyl­sulfinyl-7-methyl-2-(4-methyl­phen­yl)-1-benzo­furan 
In the title compound, C18H17ClO2S, the dihedral angle between the mean planes of the benzo­furan ring system and the methyl­phenyl ring is 14.50 (4)°. The centroid–centroid distances between the benzene and the methyl­phenyl rings are 3.827 (2) and 3.741 (2) Å, while the centroid–centroid distance between the furan and methyl­phenyl rings is 3.843 (2) Å. These distances indicate π–π inter­actions; on the other hand, the inter­planar angles between the benzene and methyl­phenyl rings, and between the furan and methyl­phenyl rings are 13.89 (4) and 15.53 (4)°, respectively. In the crystal, the mol­ecules stack along the a-axis direction.
doi:10.1107/S1600536814005601
PMCID: PMC3998548  PMID: 24826157
19.  5-Methyl-1-[(4-methyl­phen­yl)sulfon­yl]-1H-pyrazol-3-yl 4-methyl­benzene­sulfonate 
In the title compound, C18H18N2O5S2, the tolyl rings are oriented at a dihedral angle of 16.15 (11)° with respect to one another. The 5-methyl-1H-pyrazol-3-ol ring is roughly planar (r.m.s. deviation = 0.0231 Å) and subtends angles of 73.82 (8) and 89.85 (8)° with the tolyl rings. In the crystal, very weak π–π inter­actions between tolyl groups, with centroid–centroid distances of 4.1364 (19) and 4.0630 (16) Å, together with a C—H⋯π contact generate a three-dimensional network.
doi:10.1107/S1600536812027717
PMCID: PMC3393995  PMID: 22798860
20.  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
21.  2-Methyl-3-(2-methyl­phen­yl)-4-oxo-3,4-dihydro­quinazolin-8-yl thio­phene-2-carboxyl­ate 
In the title compound, C21H16N2O3S, the central quinazolin-4-one ring is planar (r.m.s. deviation = 0.037 Å). The N-bound benzene and thio­phenyl rings are almost perpendicular to the central plane [dihedral angles = 82.22 (5) and 77.05 (13)°, respectively]. Mol­ecules are connected into a three-dimensional array by C—H⋯O inter­actions involving both carbonyl O atoms. The thio­phene ring is disordered over two positions, which are approximately parallel and oppositely orientated. The major component refined to a site-occupancy factor of 0.6555 (17).
doi:10.1107/S1600536812006459
PMCID: PMC3295523  PMID: 22412634
22.  Methyl 2-[2-((Z)-{1-trans-[2-(4-fluoro-3-methyl­phen­yl)-2-methyl­cyclo­prop­yl]ethyl­idene}amino­oxymeth­yl)phen­yl]-2-[(E)-methoxy­imino]­acetate 
The title compound, C24H27FN2O4, is an important inter­mediate in the synthesis of fungicidal strobilurin-type compounds. In the crystal structure, the oxime bond attached to the cyclo­propane ring adopts a Z configuration, while the oxime bond attached to the benzene ring adopts an E configuration. The fluoro­methyl­phenyl group adopts a trans configuration with respect to the remainder of the mol­ecule, and its mean plane forms a dihedral angle of 56.1 (1)° with the plane of the cyclo­propane ring.
doi:10.1107/S1600536809009064
PMCID: PMC2968980  PMID: 21582520
23.  6-(4-Methyl­phen­yl)-3-(3,4,5-trimethoxy­phen­yl)-1,2,4-triazolo[3,4-b][1,3,4]thiadiazole 
In the mol­ecule of the title compound, C19H18N4O3S, the central heterocylic ring system is oriented with respect to the trimethoxy­phenyl and 4-methyl­phenyl rings at dihedral angles of 1.1 (5) and 15.1 (5)°, respectively. The dihedral angle between the two benzene rings is 16.1 (4)°. In the crystal structure, mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds, and an intra­molecular C—H⋯N inter­action also occurs.
doi:10.1107/S1600536808030936
PMCID: PMC2959370  PMID: 21201232
24.  Dimethyl 1-(4-methyl­phen­yl)-8-(thio­phen-2-yl)-11-oxatricyclo­[6.2.1.02,7]undeca-2,4,6,9-tetra­ene-9,10-dicarboxy­late 
The title compound, C25H20O5S, is the product of a Diels–Alder reaction. The mol­ecule consists of a fused tricyclic system containing two five-membered rings and one six-membered ring. The five-membered rings both show an envelope conformation with the O atom at the flap, whereas the six-membered ring adopts a boat conformation. The thio­phene ring is disordered over two sets of sites with an occupancy ratio of 0.53 (1):0.47 (1). The dihedral angles between the 4-methyl­phenyl ring and the major and minor components of the thio­phene ring are 66.3 (1) and 67.9 (1)°, respectively, while the dihedral angle between the disordered thio­phenyl components is 3.1 (1)°. The mean plane of the tricyclic ring system makes dihedral angles of 35.8 (1), 30.8 (1) and 32.8 (1)°, respectively, with the 4-methyl­phenyl ring and the major and minor components of the thio­phenyl ring. In the crystal, inversion dimers are formed through pairs of C—H⋯π inter­actions. In addition, C—H⋯O inter­actions are observed.
doi:10.1107/S1600536813005308
PMCID: PMC3629529  PMID: 23634047
25.  2-Hy­droxy-11-methyl-16-[(E)-4-methyl­benzyl­idene]-13-(4-methyl­phen­yl)-1,11-diaza­penta­cyclo­[12.3.1.02,10.03,8.010,14]octa­deca-3(8),4,6-triene-9,15-dione 
In the title compound, C32H30N2O3, the piperidin-4-one and the two fused pyrrolidine rings adopt envelope conformations. The two methyl­phenyl rings are oriented at dihedral angle of 20.36 (7) and 56.24 (7)°, respectively, with respect to the indanone ring system. In the crystal structure, inter­molecular O—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules into chains propagating along [001]. Weak C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536810033064
PMCID: PMC3007847  PMID: 21588710

Results 1-25 (221258)