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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.  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
3.  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
4.  Crystal structure of (E)-1-(4′-meth­oxy-[1,1′-biphen­yl]-4-yl)-3-(3-nitro­phen­yl)prop-2-en-1-one 
The title compound crystallized with two independent mol­ecules in the asymmetric unit. In the crystal, they are linked to one another, forming chains enclosing (10) and (12) ring motifs.
The title compound, C22H17NO4, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. Each mol­ecule exists as an E isomer with C—C=C—C torsion angles of −175.69 (17) and −178.41 (17)° in A and B, respectively. In mol­ecule A, the planes of the terminal benzene rings are twisted by an angle of 26.67 (10)°, while the biphenyl unit is non-planar, the dihedral angle between the rings being 30.81 (10)°. The dihedral angle between the nitro­phenyl ring and the inner phenyl ring is 6.50 (9)°. The corresponding values in mol­ecule B are 60.61 (9), 31.07 (8) and 31.05 (9)°. In the crystal, mol­ecules are arranged in a head-to-head manner, with the 3-nitro­phenyl groups nearly parallel to one another. The A and B mol­ecules are linked to one another via C—H⋯O hydrogen bonds, forming chains lying parallel to (-320) and enclosing R 2 2(10) and R 2 2(12) ring motifs. The meth­oxy group in both mol­ecules is positionally disordered with a refined occupancy ratio of 0.979 (4):0.021 (4) for mol­ecule A and 0.55 (4):0.45 (4) for mol­ecule B.
doi:10.1107/S2056989014025110
PMCID: PMC4331905
crystal structure; chalcones; C—H⋯O hydrogen bonding; main-residue disorder
5.  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
6.  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
7.  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
8.  Crystal structure of methyl 6-meth­oxy-11-(4-meth­oxy­phen­yl)-16-methyl-14-phenyl-8,12-dioxa-14,15-di­aza­tetra­cyclo­[8.7.0.02,7.013,17]hepta­deca-2(7),3,5,13(17),15-penta­ene-10-carboxyl­ate 
In the title compound, the pyran and pyrone rings adopt slightly distorted half-chair and envelope conformations, respectively. In the crystal, C—H⋯O and π–π inter­actions connect the mol­ecules, forming double layers that stack along the c-axis direction.
In the title compound, C30H28N2O6, the pyran ring adopts a slightly distorted half-chair conformation and the pyrone ring adopts an envelope conformation, with the C atom bearing the carboxyl­ate group as the flap. The pyrazole ring [maximum deviation = 0.002 (2) Å] forms a dihedral angle of 13.2 (1)° with the attached benzene ring. The near-planar atoms of the pyran ring and the pyrazole ring are close to coplanar, the dihedral angles between their mean planes being 6.4 (1)°. The dihedral angle between the pyrone ring and the benzene ring of the chromene unit is 10.7 (1)°. The mol­ecular conformation is stabilized by an intra­molecular C—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, C—H⋯O inter­actions generate supra­molecular chains propagating in [100] and these are connected into double layers that stack along the c-axis direction by weak π–π inter­actions between pyrazole rings [centroid–centroid distance = 3.801 (1) Å].
doi:10.1107/S1600536814017929
PMCID: PMC4186142  PMID: 25309159
crystal structure; conformation; crystal packing; chromene
9.  (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
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.  (E)-2-[(3-Fluoro­phen­yl)imino­meth­yl]-4-(trifluoro­meth­oxy)phenol 
The title compound, C14H9F4NO2, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The H atom is located on the hydr­oxy O atom rather than on the N atom. This H atom is involved in a strong intra­molecular O—H⋯N hydrogen bond. The mol­ecule is almost planar, the angle between the benzene rings being 2.14 (13)°.
doi:10.1107/S1600536810002989
PMCID: PMC2983675  PMID: 21580285
13.  4-(5-Chloro-2-methyl­phen­yl)-1-[2-oxo-5-(trifluoro­meth­oxy)indolin-3-yl­idene]thio­semicarbazide 
The asymmetric unit of the title compound, C17H12ClF3N4O2S, contains two mol­ecules, which differ in their planarity and hydrogen bonding. In one mol­ecule, the 2-oxoindolin (C8/N/O A), thio­semicarbazide (N3/C/S B) and 5-chloro-2-methyl­phenyl (C7/Cl C) units are planar with r.m.s. deviations of 0.0110, 0.0173 and 0.0259 Å, respectively. The dihedral angles A/B, B/C and A/C are 1.74 (15), 40.70 (13) and 41.00 (11)°, respectively. In the other mol­ecule the deviations are 0.0455, 0.0007 and 0.0143 Å, respectively, and the dihedral angles are 5.01 (14), 4.53 (16) and 3.38 (13)°, respectively. In both mol­ecules, intra­molecular N—H⋯N and N—H⋯O hydrogen bonds form S(5) and S(6) ring motifs, respectively and C—H⋯S interactions occur. In one of the molecules, an intramolecular C—H⋯F interaction is also present. In the crystal, the mol­ecules are linked by N—H⋯O, C—H⋯F, C—H⋯O and N—H⋯S hydrogen bonding, forming a polymeric network.
doi:10.1107/S1600536810014650
PMCID: PMC2979057  PMID: 21579211
14.  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
15.  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
16.  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
17.  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
18.  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
19.  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
20.  1-[4-(Difluoro­meth­oxy)phen­yl]-N-(3,4-dimeth­oxy­phen­yl)-1H-1,2,4-triazole-3-carboxamide 
Two crystallographically independent mol­ecules, A and B, with similar conformations are present in the asymmetric unit of the title compound, C18H16F2N4O4. In mol­ecule A, the plane of the 1,2,4-triazole ring is tilted relative of the 4-difluoro­meth­oxy-substituted and the 3,4-dimeth­oxy-substituted benzene rings by 6.5 (2) and 16.4 (1)°, respectively. The –CHF2 group is twisted away from the plane of the benzene ring, with a dihedral angle between the O—C bond of the OCHF2 group and the plane of the adjacent phenyl ring of 38.6 (3)°. The corresponding parameters for mol­ecule B are 7.7 (1), 9.5 (2) and 25.2 (2)°. In both mol­ecules, the conformations are stabilized by intra­molecular N—H⋯N and C—H⋯O hydrogen bonds. There are also C—H⋯π contacts between the methyl groups and the benzene rings, and π–π stacking inter­actions between the benzene rings of adjacent parallel A mol­ecules [centroid–centroid distance = 3.8942 (17) Å]. π–π inter­actions are also observed between the triazole ring and one of the benzene rings of parallel B mol­ecules [centroid–centroid distance = 3.7055 (16) Å].
doi:10.1107/S1600536810029661
PMCID: PMC3007844  PMID: 21588626
21.  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
22.  3-Meth­oxy-2-[(E)-(4-meth­oxy­phen­yl)imino­meth­yl]phenol 
The title compound, C15H15NO3, adopts the enol–imine tautomeric form. The two rings are twisted with respect to each other, making a dihedral angle of 44.08 (5)°. The 3-methoxy-2-[(E)-(4-methoxyphenyl)-iminomethyl]phenol unit is almost planar, the largest deviation from the mean plane being 0.047 (2) Å. Such a planar conformation might be related to the occurrence of an intra­molecular O—H⋯N hydrogen bond. In the crystal, inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into sheets parallel to (010). These sheets are inter­connected by weak C—H⋯π inter­actions.
doi:10.1107/S1600536811000596
PMCID: PMC3051687  PMID: 21523025
23.  (E)-3-(8-Benz­yloxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hy­droxy-4,6-bis­(meth­oxy­meth­oxy)phen­yl]prop-2-en-1-one 
In the title mol­ecule, C28H28O9, the phenol and the benzene rings adjacent to the α,β-unsaturated ketone unit are inclined at 9.15 (13)° to each other. The terminal phenyl ring is oriented with respect to the phenol ring at a dihedral angle of 85.88 (13)°. In the crystal, the methyl­ene C atoms of the dihydro­dioxine ring are disordered over two sites with an occupancy ratio of 0.463 (18):0.537 (18), and both disordered components of the dihydro­dioxine ring adopt twisted-chair conformations. An intra­molecular O—H⋯O hydrogen bond and weak inter­molecular C—H⋯O hydrogen bonds are present in the crystal structure.
doi:10.1107/S160053681100924X
PMCID: PMC3100013  PMID: 21754185
24.  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
25.  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

Results 1-25 (123629)