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1.  1-[2-Oxo-5-(trifluoro­meth­oxy)indolin-3-yl­idene]-4-[4-(trifluoro­methyl)­phen­yl]thio­semicarbazide 
In the title compound, C17H10F6N4O2S, an intra­molecular N—H⋯N hydrogen bonds forms an S(5) ring whereas N—H⋯O and C—H⋯S inter­actions complete S(6) ring motifs. The dihedral angle between the fused ring system and the phenyl ring is 6.68 (8)°. In the crystal, the mol­ecules are dimerized due to N—H⋯O inter­actions. π–π inter­actions are present between the benzene rings [centroid–centroid distance = 3.6913 (15) Å] and between the five membered ring and the trifluoro­meth­yl)phenyl ring [centroids–centroid distance = 3.7827 (16) Å]. One of the trifluoro­meth­oxy F atoms is disordered over two sites with occupancy ratio of 0.76 (3):0.24 (3). The F atoms of the p-trifluoro­methyl substituent are disordered over three sets of sites with an occupancy ratio of 0.70 (2):0.152 (11):0.147 (13).
doi:10.1107/S1600536810023494
PMCID: PMC3006819  PMID: 21587965
2.  1-{2-Phenyl-2-[4-(trifluoro­meth­yl)­benzyl­oxy]eth­yl}-1H-benzimidazole 
The asymmetric unit of the crystal structure of the title compound, C23H19F3N2O, contains two independent mol­ecules. In the two mol­ecules the planar benzimidazole ring systems are oriented with respect to the phen­yl/trifluoro­methyl­benzene rings at dihedral angles of 9.62 (6)/78.63 (7) and 2.53 (8)/83.83 (9)°. In the crystal structure, inter­molecular C—H⋯N hydrogen bonds link the mol­ecules into R 2 2(6) dimers. The mol­ecules are elongated along [001] and stacked along the b axis.
doi:10.1107/S1600536808024033
PMCID: PMC2962243  PMID: 21203341
3.  2-Eth­oxy-6-{[1-(3-eth­oxy-2-hy­droxy­benz­yl)-1H-benzimidazol-2-yl]meth­yl}phenol nitro­methane monosolvate 
In the title solvate, C24H24N2O4·CH3NO2, the benzene ring of the 2-eth­oxy-6-methyl­phenol substituent is approximately perpendicular to the nearly planar benzimidazole ring [maximum deviation = 0.021 (2) Å], making a dihedral angle of 84.32 (7)°. The benzene ring of the 2-eth­oxy­phenol group is somewhat inclined to the benzimidazole ring plane by 28.03 (5)°. The dihedral angle between the benzene rings is 82.20 (9)°. The compound reveals strong intra­molecular O—H⋯N and O—H⋯O hydrogen bonds, forming six- and five-membered rings, respectively. In the crystal, mol­ecules are connected by bifurcated O—H⋯(O,O) hydrogen bonds, forming chains along the b axis.
doi:10.1107/S1600536812023665
PMCID: PMC3379470  PMID: 22719668
4.  2-[4-(Trifluoro­meth­oxy)phen­yl]-1H-benzimidazole 
In the title compound, C14H9F3N2O, the best planes of the benzimidazole group and benzene ring form a dihedral angle of 26.68 (3)°. In the crystal, N—H⋯N hydrogen bonds link the mol­ecules into infinite chains parallel to the c axis. Stacking inter­actions between the benzimidazole groups [centroid–centroid distance = 3.594 (5) Å] assemble the mol­ecules into layers parallel to (100). The trifluoro­methyl group is disordered over three sets of sites with site-occupancy factors of 0.787 (4), 0.107 (7) and 0.106 (7).
doi:10.1107/S1600536813001220
PMCID: PMC3569794  PMID: 23424540
5.  1-{[(Cyclo­hexyl­oxy)carbon­yl]­oxy}ethyl 3-{[2′-(2-ethyl-2H-tetra­zol-5-yl)biphenyl-4-yl]meth­yl}-2-oxo-2,3-dihydro-1H-benzimidazole-4-carboxyl­ate 
In the title compound, C33H34N6O6, the dihydro­benzimidazol-2-one ring system is essentially planar (r.m.s. deviation = 0.021 Å). The cyclo­hexane ring adopts a chair conformation. In the 5-(biphenyl-2-yl)-2H-tetra­zole fragment, the tetra­zole ring is twisted away from the attached benzene ring by 35.73 (11)° and the two benzene rings form a dihedral angle of 68.00 (9)°. An intra­molecular C—H⋯O inter­action is observed. In the crystal, the mol­ecules are linked into a zigzag chain running along the b axis by inter­molecular N—H⋯O hydrogen bonds.
doi:10.1107/S1600536810011049
PMCID: PMC2983784  PMID: 21580794
6.  2-{(E)-[(3-Iodo-4-methyl­phen­yl)imino]­meth­yl}-4-(trifluoro­meth­oxy)phenol 
The title compound, C15H11F3INO2, adopts the enol–imine tautomeric form. The mol­ecule displays an E conformation with respect to the imine C=N double bond. The dihedral angle between the two benzene rings is 12.4 (2)°. The mol­ecular conformation is stabilized by an intra­molecular O—H⋯N hydrogen bond, which generates an S(6) ring motif. The trifluoro­meth­oxy­phenyl group is disordered over two sites with an occupancy ratio of 0.621 (6):0.379 (6). The crystal structure features C—H⋯π inter­actions.
doi:10.1107/S1600536812026876
PMCID: PMC3393956  PMID: 22798821
7.  3-(2-Amino­eth­yl)-2-[4-(trifluoro­meth­oxy)anilino]quinazolin-4(3H)-one 
In the title compound, C17H15F3N4O2, the dihedral angle between the trifluoro­meth­oxy-substituted benzene ring and the pyrimidinone ring is 45.1 (5)°, while that between the fused benzene ring and the pyrimidinone ring is 0.67 (1)°. Part of one of the benzene rings and its trifluoro­meth­oxy substituent are disordered over two positions of approximately equal occupancy (0.51:0.49). Inter­molecular N—H⋯O and N—H⋯N hydrogen bonds contribute to the stability of the crystal structure. A weak intra­molecular C—H⋯F contact is also found. In addition, π–π stacking inter­actions, with centroid–centroid distances in the range 3.673 (6)–3.780 (8) Å, and weak C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536810024645
PMCID: PMC3006720  PMID: 21588052
8.  2-[3-(Trifluoro­meth­yl)phen­oxy]ethyl 1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo­[2.2.2]octane-4-carboxyl­ate 
In the crystal structure of the title compound, C14H14F3O7P, the central chain, which connects the phosphate bicyclic system and the benzene ring, is made up of an approximately planar C—C(O)—O—C(H2) fragment and a C(H2)—O—C(Ph) link; the mean planes make a dihedral angle of 75.9 (2)°. The F atoms are disordered over two positions; the site occupancy factors are ca 0.6 and 0.4.
doi:10.1107/S1600536808003735
PMCID: PMC2960863  PMID: 21201921
9.  1-{(E)-[4-Bromo-2-(trifluoro­meth­oxy)phen­yl]imino­meth­yl}naphthalen-2-ol 
The title compound, C18H11BrF3NO2, crystallizes in the phenol–imine tautomeric form, with a strong intra­molecular O—H⋯N hydrogen bond. The dihedral angle between the naphthalene ring system and the benzene ring is 28.54 (10)°.
doi:10.1107/S160053681300679X
PMCID: PMC3629589  PMID: 23634076
10.  3-Meth­oxy-2-[2-({[6-(trifluoro­meth­yl)pyridin-2-yl]­oxy}meth­yl)phen­yl]prop-2-enoic acid 
The title mol­ecule, C17H14F3NO4, consists of two nearly planar fragments, viz. the 2-benzyl­oxypyridine (r.m.s. deviation 0.016 Å) and (E)-3-meth­oxy­prop2-enoic (r.m.s. deviation 0.004 Å) units, which form a dihedral angle of 84.19 (7)°. In the crystal, pairs of O—H⋯O hydrogen bonds link mol­ecules into dimers that are further connected by C—H⋯O and C—H⋯F inter­actions into (001) layers. In addition, π–π stacking inter­actions are observed within a layer between the pyridine and benzene rings [centroid–centroid distance = 3.768 (2) Å]. The F atoms of the trifluoro­methyl group are disordered over two sets of sites in a 0.53 (4):0.47 (4) ratio.
doi:10.1107/S1600536812042316
PMCID: PMC3515258  PMID: 23284478
11.  4-(4-Chloro­phen­yl)-6-hydr­oxy-5-(2-thienyl­carbonyl)-6-(trifluoro­meth­yl)-3,4,5,6-tetra­hydro­pyrimidin-2(1H)-one monohydrate 
The asymmetric unit of the title compound, C16H12ClF3N2O3S·H2O, contains two crystallographically independent organic mol­ecules and two water mol­ecules. The organic species are linked by an inter­molecular O—H⋯O hydrogen bond, while the water mol­ecules are connected to them through inter­molecular O—H⋯N hydrogen bonds. The thio­phene and phenyl rings are oriented at dihedral angles of 62.35 (4) in the first independent mol­ecule and 60.74 (5)° in the second, while the pyrimidine rings adopt twisted conformations in both molecules. Intra­molecular N—H⋯F inter­actions result in the formation of two five-membered rings having envelope conformations. In the crystal structure, further inter­molecular O—H⋯O and N—H⋯O hydrogen bonds link the mol­ecules into chains.
doi:10.1107/S1600536809017097
PMCID: PMC2969779  PMID: 21583192
12.  Acrinathrin: (S)-cyano­(3-phen­oxy­phenyl)methyl (Z)-(1R,3S)-2,2-dimethyl-3-{2-[2,2,2-trifluoro-1-(trifluoro­methyl)eth­oxy­carbon­yl]vin­yl}cyclo­propane-1-carboxyl­ate 
In the title compound, C26H21F6NO5, the dihedral angle between the cyclo­propane ring plane and the vinyl group plane is 79.3 (3)°. The dihedral angle between the benzene and phenyl ring planes in the phen­oxy­benzyl group is 82.7 (1)°. In the crystal structure, weak inter­molecular C—H⋯π inter­actions and C—H⋯F hydrogen bonds contribute to the stabilization of the packing.
doi:10.1107/S1600536811014760
PMCID: PMC3089073  PMID: 21754558
13.  1-{(Z)-[2-Meth­oxy-5-(trifluoro­meth­yl)anilino]methyl­idene}naphthalen-2(1H)-one 
The title compound, C19H14F3NO2, crystallizes in the keto–amine tautomeric form, with a strong intra­molecular N—H⋯O hydrogen bond. The mol­ecule is almost planar; the dihedral angle between the naphthalene ring system and the benzene ring is 4.60 (7)°. In the crystal, mol­ecules are linked into chains along the c axis by C—H⋯O hydrogen bonds. The F atoms of the trifluoro­methyl group are disordered over two positions with refined site occupancies of 0.668 (9) and 0.332 (9).
doi:10.1107/S1600536812051410
PMCID: PMC3569228  PMID: 23424451
14.  2-[(E)-(Naphthalen-2-yl­imino)­meth­yl]-4-(trifluoro­meth­oxy)phenol 
In the title compound, C18H12F3NO2, the planes of the benzene ring and the naphthalene system form a dihedral angle of 47.21 (3)°. The hy­droxy group is involved in an intra­molecular O—H⋯N hydrogen bond. In the crystal, weak C—H⋯O and C—H⋯F inter­actions link the mol­ecules related by translations along the c and a axes, respectively, into sheets.
doi:10.1107/S1600536812009361
PMCID: PMC3343988  PMID: 22589897
15.  Methyl 3-(4-{6-methyl-4-[3-(trifluoro­meth­yl)phen­yl]pyridazin-3-yl­oxy}phen­yl)propanoate 
In the title compound, C22H19F3N2O3, the benzene rings of the trifluoro­methyl­phenyl and benzoyl­phenyl groups form dihedral angles of 41.89 (10) and 67.44 (10)°, respectively, with the pyridazine ring. The methyl­propanoate group is nearly coplanar with the attached benzene ring [dihedral angle = 3.9 (2)°]. The trifluoro­methyl group is disordered over two positions; the site-occupancy factors are ca 0.64 and 0.36. In the crystal structure, inversion-related mol­ecules are linked through C—H⋯O hydrogen bonds and C—H⋯π inter­actions.
doi:10.1107/S1600536808013342
PMCID: PMC2961364  PMID: 21202564
16.  3-(2,4-Dichloro­phen­yl)-5-(4-fluoro­phen­yl)-2-phenyl-7-(trifluoro­meth­yl)pyrazolo­[1,5-a]pyrimidine 
In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo­[1,5-a]pyrim­idine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichloro­phenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluoro­phenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals inter­actions. A Cl⋯Cl inter­action of 3.475 (3) Å also occurs.
doi:10.1107/S1600536812023641
PMCID: PMC3379478  PMID: 22719676
17.  Ethyl 1-phenyl-2-[4-(trifluoro­meth­yl)phen­yl]-1H-benzimidazole-5-carboxyl­ate 
The asymmetric unit of the title compound, C23H17F3N2O2, contains two mol­ecules. In one of the mol­ecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05 (8) and 33.70 (8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24 (10)°. The corresponding values in the other mol­ecule are 58.40 (8), 25.90 (8) and 60.83 (10)°, respectively. In the crystal, mol­ecules are linked into chains along [100] by C—H⋯O and C—H⋯N hydrogen bonds. Aromatic π–π stacking inter­actions [centroid–centroid distance = 3.6700 (12) Å] also occur.
doi:10.1107/S1600536812022210
PMCID: PMC3379430  PMID: 22719628
18.  1-(2-Oxoindolin-3-yl­idene)-4-[2-(trifluoro­meth­oxy)phen­yl]thio­semi­carbazide 
The crystal structure of the title compound, C16H11F3N4O2S, is stabilized in the form of polymeric chains by N—H⋯O inter­actions. In the mol­ecular structure, two S(5) ring motifs are formed by intra­molecular N—H⋯N and N—H⋯O hydrogen bonding and two S(6) rings are present due to N—H⋯O and C—H⋯S inter­actions. π–π inter­actions are present with distances of 3.2735 (17), 3.563 (2) and 3.664 (4)/3.688 (3) Å between the centroids of the heterocyclic rings, between the centroids of the heterocyclic ring and trifluoro­meth­oxy-substituted phenyl ring, and between the centroids of the trifluoro­meth­oxy-substituted phenyl rings, respectively. The trifluoro­meth­oxy­phenyl group is disordered over two sites with an occupancy ratio of 0.642 (10):0.358 (10).
doi:10.1107/S1600536810034148
PMCID: PMC3008106  PMID: 21588768
19.  5-Chloro-N-{4-oxo-2-[4-(trifluoro­meth­yl)phen­yl]-1,3-thia­zolidin-3-yl}-3-phenyl-1H-indole-2-carboxamide 
In the title compound, C25H17ClF3N3O2S, the five-membered 1,3-thia­zolidine ring adopts a twist conformation. The three F atoms of the CF3 group are disordered over two sets of sites with refined occupancies of 0.542 (18) and 0.458 (18). In the nine-membered 1H-indoline ring system, the 1H-pyrrole ring forms a dihedral angle of 4.7 (2)° with the benzene ring, while it is twisted at an angle of 46.5 (2)° with respect to the attached phenyl ring. The dihedral angle between the phenyl and trifluoro­methyl-substituted benzene rings is 56.0 (2)°. In the crystal, N—H⋯O hydrogen bonds connect the mol­ecules into a three-dimensional network. In addition, weak C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions are observed.
doi:10.1107/S1600536812039347
PMCID: PMC3470337  PMID: 23125750
20.  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
21.  (E)-2-[(4-Chloro­phen­yl)imino­meth­yl]-4-(trifluoro­meth­oxy)phenol 
The title compound, C14H9ClF3NO2, crystallizes in a phenol–imine tautomeric form, with a strong intra­molecular O—H⋯N hydrogen bond. The dihedral angle between the two benzene rings is 47.62 (9)°. In the crystal, mol­ecules are linked into chains along the c axis by C—H⋯O hydrogen bonds, and weak C—H⋯π inter­actions involving both benzene rings are also observed.
doi:10.1107/S1600536809040690
PMCID: PMC2971205  PMID: 21578304
22.  9-(4-Chloro­phen­oxy­carbon­yl)-10-methyl­acridinium trifluoro­methane­sulfonate 
In the crystal of the title compound, C21H15ClNO2 +·CF3SO3 −, adjacent cations are linked through C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.987 (2) Å], and neighboring cations and anions via C—H⋯O and C—F⋯π inter­actions. The acridine ring system and benzene ring are oriented at a dihedral angle of 1.0 (1)° while the carboxyl group is twisted at an angle of 85.0 (1)° relative to the acridine skeleton. The mean planes of adjacent acridine units are either parallel or inclined at an angle of 78.2 (1)° in the crystal structure.
doi:10.1107/S1600536810039541
PMCID: PMC3009014  PMID: 21588972
23.  9-(2,5-Dimethyl­phen­oxy­carbon­yl)-10-methyl­acridinium trifluoro­methane­sulfonate 
In the title compound, C23H20NO2 +·CF3SO3 −, the acridine ring system is oriented at a dihedral angle of 23.1 (1)° with respect to the benzene ring and the carboxyl group is twisted at an angle of 74.1 (1)° relative to the acridine skeleton. In the crystal, adjacent cations are linked through C—H⋯π inter­actions and neighboring cations and anions via weak C—H⋯O hydrogen bonds. The mean planes of adjacent acridine units are either parallel or inclined at angles of 15.0 (1), 26.9 (1) and 48.1 (1)° in the crystal structure.
doi:10.1107/S1600536811045090
PMCID: PMC3238871  PMID: 22199724
24.  9-(4-Fluoro­phen­oxy­carbon­yl)-10-methyl­acridinium trifluoro­methane­sulfonate 
In the crystal structure of the title compound, C21H15FNO2 +·CF3SO3 −, the cations form inversion dimers through C—H⋯O, C—F⋯π and π–π inter­actions. These dimers are further linked by π–π inter­actions. The cations and anions are connected through C—H⋯O, C—F⋯π and S—O⋯π inter­actions. The acridine and benzene ring systems are oriented at a dihedral angle of 74.1 (1)°. The carboxyl­ate group is twisted at an angle of 4.4 (1)° relative to the acridine skeleton. The mean planes of the adjacent acridine moieties are parallel or inclined at an angle of 55.4 (1)° in the crystal structure.
doi:10.1107/S1600536810039231
PMCID: PMC3009336  PMID: 21588971
25.  N-[4-Cyano-3-(trifluoro­meth­yl)phen­yl]-2-meth­oxy­benzamide 
In the title compound, C16H11F3N2O2, the carboxamide group connecting the two aromatic rings is in a syn-periplanar configuration; the mol­ecule is non-planar; the dihedral angle between the two aromatic rings is 13.95 (18)°. Intra­molecular N—H⋯O and C—H⋯O hydrogen bonds occur. In the crystal, mol­ecules are linked by inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536810050269
PMCID: PMC3050277  PMID: 21522699

Results 1-25 (237986)