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1.  5-(4-Fluoro­phen­yl)-3-[5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C20H19FN6S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angle between the least-squares plane through the pyrazole and triazole rings is 7.59 (9)°, and the triazole and attached benzene ring form a dihedral angle of 74.79 (9)°. The thio­urea group is coplanar with the pyrazole ring [N—N—C—S torsion angle = −179.93 (11)°], which enables the formation of an intra­molecular N—H⋯N hydrogen bond. In the crystal, inversion-related mol­ecules associate via N—H⋯S hydrogen bonds and eight-membered {⋯HNCS}2 synthons feature in the crystal packing. These synthons are connected into supra­molecular chains along the a axis via N—H⋯F hydrogen bonds, and the chains are consolidated into layers in the ab plane via C—H⋯S and C—H⋯F contacts.
PMCID: PMC3379505  PMID: 22719703
2.  5-(4-Fluoro­phen­yl)-3-(4-methyl­phen­yl)-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
The central pyrazole ring in the title compound, C17H16FN3S, adopts an envelope conformation with the methine C atom bearing the 4-fluoro­phenyl substituent as the flap atom. Whereas the tolyl ring is slightly twisted out of the least-squares plane through the pyrazole ring [dihedral angle = 13.51 (11)°], the fluoro­benzene ring is almost perpendicular [dihedral angle = 80.21 (11)°]. The thio­amide group is almost coplanar with the N—N bond of the ring [N—N—C—N torsion angle = 1.2 (3)°] and the amine group forms an intra­molecular hydrogen bond with a ring N atom. In the crystal, supra­molecular double layers in the bc plane are formed via N—H⋯S, N—H⋯F and C—H⋯F inter­actions.
PMCID: PMC3588501  PMID: 23476571
3.  4-{1-[4-(4-Bromo­phen­yl)-1,3-thia­zol-2-yl]-5-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazole 
In the title compound, C28H22BrFN6S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia­zole [18.81 (15)°] and triazole [1.83 (16)°] rings indicate a twist in the mol­ecule. A further twist is evident by the dihedral angle of 64.48 (16)° between the triazole ring and the attached benzene ring. In the crystal, C—H⋯N, C—H⋯F, C—H⋯π and π–π inter­actions [occurring between the thia­zole and triazole rings, centroid–centroid distance = 3.571 (2) Å] link mol­ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16 (7)%.
PMCID: PMC3379506  PMID: 22719704
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.
PMCID: PMC3790424  PMID: 24098243
5.  5-(4-Fluoro­phen­yl)-3-[5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
In the title compound, C26H23FN6S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The thio­urea group is close to being coplanar with the pyrazole N atoms [N—N—C—S torsion angle = 176.78 (15)°], which allows for an intra­molecular N—H⋯N hydrogen bond; the connected triazole ring is nearly coplanar with this ring [N—C—C—N = −172.65 (19)°]. There is a significant twist between the pyrazole ring and attached fluoro­benzene ring [N—C—C—C = −18.8 (3)°] and a greater twist between triazole and attached tolyl ring [dihedral angle = 58.25 (14)°]. In the crystal, supra­molecular chains aligned along [40,10] are consolidated by π–π inter­actions between the triazole and phenyl rings [centroid–centroid distance = 3.7053 (13) Å].
PMCID: PMC3629654  PMID: 23634141
6.  2-[5-(4-Fluoro­phen­yl)-3-(4-methyl­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]-4-phenyl-1,3-thia­zole 
In the title compound, C25H20FN3S, two independent mol­ecules comprise the asymmetric unit, which differ in the relative orientation of the fluoro­benzene ring with respect to the pyrazole ring to which it is attached [dihedral angles = 89.39 (17) and 75.23 (16)° in the two mol­ecules]. Each pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. There are additional twists in the mol­ecules, e.g. between the five-membered rings [dihedral angles = 18.23 (16) and 17.84 (16)°] and between the thia­zole and attached phenyl ring [10.26 (16) and 20.87 (15)°]. Overall, each mol­ecule has a T-shape. In the crystal, mol­ecules are connected into a three-dimensional architecture by weak C—H⋯π inter­actions.
PMCID: PMC3588500  PMID: 23476577
7.  3-[5-Methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]-N-phenyl-5-[4-(piperidin-1-yl)phen­yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide dimethyl­formamide hemisolvate 
The essentially planar pyrazole ring (r.m.s. deviation = 0.013 Å) in the title hemisolvate, C31H33N7S·0.5C3H7NO, is almost coplanar with the pendant thio­urea residue [N—N—C—S torsion angle = −173.2 (4)°] and slightly twisted with respect to the triazole ring [dihedral angle = 7.7 (3)°]. An intra­molecular thio­urea–pyrazole N—H⋯N hydrogen bond, via an S(5) loop, is formed. Supra­molecular chains along the c axis are formed in the crystal via piperidine–triazole C—H⋯N inter­actions. These are bridged into loosely associated double chains via C—H⋯O inter­actions involving the disordered (over two positions) dimethyl­formamide solvent mol­ecules. The thio­urea-bound phenyl ring is also disordered over two positions of equal occupancy.
PMCID: PMC3393261  PMID: 22807818
8.  3,5-Bis(4-methyl­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole 
In the title compound, C23H22N2, the dihedral angle between the methyl­benzene groups is 77.62 (6)°, and the dihedral angle between the envelope-shaped pyrazole ring [in which one C atom displaced by 0.109 (1) Å from the mean plane of the other four atoms] and the phenyl ring is 17.57 (7)°. The dihedral angles between the phenyl ring and the two methyl­benzene rings are 13.24 (6) and 81.02 (7)°. In the crystal, weak C—H⋯π inter­actions link the mol­ecules.
PMCID: PMC3099927  PMID: 21754035
9.  3-(4-Bromo­phen­yl)-5-[4-(dimethyl­amino)­phen­yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide 
The mol­ecule of the title pyrazole derivative, C18H19BrN4S, is twisted. The central pyrazole ring, which adopts a flattened envelope conformation, is almost coplanar with the 4-bromo­phenyl ring, whereas it is inclined to the 4-(dimethyl­amino)­phenyl ring making dihedral angles of 1.68 (6) and 85.12 (6)°, respectively. The dihedral angle between the two benzene rings is 86.56 (6)°. The dimethyl­amino group is slightly twisted from the attached benzene ring [C—C—N—C torsion angles = 8.4 (2) and 8.9 (2)°]. In the crystal, mol­ecules are linked by inter­molecular N—H⋯S hydrogen bonds into chains along [20]. The crystal is further stabilized by C—H⋯π inter­actions.
PMCID: PMC3052174  PMID: 21522446
10.  2-{[2-Methyl-3-(2-methyl­phen­yl)-4-oxo-3,4-dihydro­quinazolin-8-yl]­oxy}acetonitrile 
In the title compound, C18H15N3O2, the fused ring system is almost planar [the dihedral angle between the six-membered rings is 1.81 (6)°]. The 2-tolyl ring is approximately orthogonal to this plane [dihedral angle = 83.03 (7)°] as is the acetonitrile group [C—O—C—C torsion angle = 79.24 (14)°] which is also syn to the methyl substituent of the tolyl group. In the crystal, supra­molecular layers are formed in the bc plane mediated by C—H⋯O, C—H⋯N and C—H⋯π inter­actions. The tolyl group is disordered over two positions in a 0.852 (3):0.148 (3) ratio.
PMCID: PMC3393918  PMID: 22798783
11.  Ethyl 1-(4-methyl­phen­yl)-5-phenyl-4-phenyl­sulfon­yl-1H-pyrazole-3-carboxyl­ate 
The title compound, C25H22N2O4S, features a tetra-substituted pyrazole ring. The dihedral angles formed between the five-membered ring (r.m.s. deviation = 0.007 Å) and the N- and C-bound phenyl rings are 48.10 (7) and 72.01 (7) °, respectively, indicating that the planes through the residues are significantly twisted from the plane through the heterocycle. The ester-CO2 group is also twisted out of this plane, with an O—C—C—N torsion angle of −29.04 (11)°. The sulfonyl-O atoms lie to one side of the pyrazole plane and the sulfonyl­phenyl ring to the other. The dihedral angle between the two ring planes is 70.63 (7) °. Supra­molecular arrays are formed in the crystal structure sustained by C—H⋯O and C—H⋯π(pyrazole) inter­actions and methyl-C—H⋯π(N-bound benzene) contacts.
PMCID: PMC3201465  PMID: 22058766
12.  (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].
PMCID: PMC2972131  PMID: 21578827
13.  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.
PMCID: PMC3793732  PMID: 24109319
14.  1-Ethyl-4-{2-[1-(4-methyl­phen­yl)ethyl­idene]hydrazinyl­idene}-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione 
In the title compound, C19H21N3O2S, the dihedral angle between the aromatic rings is 6.7 (2)° and the C=N—N=C torsion angle is 178.0 (2)°. The conformation of the thia­zine ring is an envelope, with the S atom displaced by 0.802 (2) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.022 Å). In the crystal, mol­ecules are linked by C—H⋯O inter­actions, generating C(5) chains propagating in [010]. A weak C—H⋯π inter­action is also observed.
PMCID: PMC3569261  PMID: 23424484
15.  N-{4-[(4-Methyl­phen­yl)sulfamo­yl]phen­yl}acetamide 
The title mol­ecule, C15H16N2O3S, has a twisted U-shaped conformation. The twist occurs in the central C—S(=O)2N(H)—C unit with the C—S—N—C torsion angle being −58.38 (14)°. The benzene rings lie to the same side of the mol­ecule and form a dihedral angle of 67.03 (10)°. The crystal packing features N—H⋯O hydrogen bonding, which leads to supra­molecular chains with a tubular topology along the b axis. Intra­molecular C—H⋯O inter­actions are also observed.
PMCID: PMC3007302  PMID: 21588341
16.  4-[5-(4-Fluoro­phen­yl)-1-(4-phenyl-1,3-thia­zol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methyl-1-(4-methyl­phenyl)-1H-1,2,3-triazole 
In the title compound, C28H23FN6S, the pyrazole ring adopts an envelope conformation, with the methine C atom being the flap atom. With respect to this ring, the 2-thienyl, triazole and fluoro­benzene rings are approximately coplanar, coplanar and perpendicular, respectively [dihedral angles = 8.56 (17), 6.03 (19) and 73.1 (2)°, respectively] so that to a first approximation the mol­ecule has a T-shape. In the crystal, mol­ecules are consolidated into a three-dimensional architecture by C—H⋯F (involving a bifurcated F atom), C—H⋯S and C—H⋯π inter­actions.
PMCID: PMC3629653  PMID: 23634140
17.  3-Acetyl-1-(3-methyl­phen­yl)-5-phenyl-1H-pyrazole-4-carbonitrile 
In the title compound, C19H15N3O, the central pyrazole ring makes dihedral angles of 35.52 (12) and 62.21 (11)° with the attached phenyl and methyl-substituted phenyl rings, respectively. The corresponding angle between the phenyl and methyl-substituted phenyl rings is 62.90 (11)°. In the crystal, mol­ecules are connected by weak C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the a-axis direction.
PMCID: PMC3275233  PMID: 22347089
18.  1-(4-Methyl­phen­yl)-3-phenyl-1H-pyrazol-5-yl 4-nitro­benzene­sulfonate 
In the title mol­ecule, C22H17N3O5S, the pyrazole ring is planar (r.m.s. deviation = 0.018 Å) and forms dihedral angles of 21.45 (10) and 6.96 (10)° with the N- and C-bound benzene rings, respectively. Supra­molecular layers in the bc plane are formed in the crystal via C—H⋯O and π–π inter­actions involving the sulfonamide benzene ring inter­acting with the N- and C-bound benzene rings [centroid–centroid distances = 3.790 (2) and 3.730 (2) Å, respectively]. The crystal studied was found to be a merohedral twin (twin law 1 0 0.678, 0 -1 0, 0 0 -1), the fractional contribution of the minor component being approximately 36%.
PMCID: PMC3344041  PMID: 22589950
19.  7,7-Dimethyl-2-methyl­amino-4-(4-methyl­phenyl)-3-nitro-7,8-di­hydro-4H-chromen-5(6H)-one 
In the title compound, C19H22N2O4, the six-membered cyclo­hexenone ring of the chromene unit adopts an envelope conformation, with the dimethyl-substituted C atom as the flap, while the pyran ring has a boat conformation. These two mean planes are inclined to one another by 6.65 (13)°·The benzene ring is normal to the 4H-chromene moiety mean plane, making a dihedral angle of 89.18 (5)°. The methyl­amine and nitro groups are slightly twisted from the chromene moiety mean plane, with torsion angles C—N—C—O = 1.70 (18) and O—N—C—C = 0.15 (18)°. The mol­ecular structure is characterized by an intra­molecular N—H⋯O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol­ecules are linked via pairs of weak C—H⋯O hydrogen bonds, forming inversion dimers. These dimers are connected by further C—H⋯O hydrogen bonds, forming sheets lying parallel to (10-1).
PMCID: PMC4051056  PMID: 24940281
20.  N-(3-Methyl­phen­yl)benzamide 
The asymmetric unit of the title compound, C14H13NO, contains four mol­ecules, which are linked through N—H⋯O hydrogen bonds into two symmetry-independent chains running parallel to [001] and [101]. The N—H and C=O bonds of the amide groups are trans oriented in all four mol­ecules. The mol­ecules are not planar and both aromatic rings are twisted strongly relative to the plane of the amide group. The dihedral angle between the two benzene rings ranges from 70.6 (2) to 74.2 (2)°. The N—H bond is anti to the meta-methyl substituent in the aniline fragment in three of the four symmetry-independent mol­ecules. In the fourth mol­ecule, the aniline unit is disordered over two nearly coplanar positions; the anti and syn conformers occupy the same site in the crystal with equal probability.
PMCID: PMC2959694  PMID: 21581101
21.  2-Methyl-3-(2-methyl­phen­yl)-4-oxo-3,4-dihydro­quinazolin-8-yl 4-bromo­benzene-1-sulfonate 
The title mol­ecule, C22H17BrN2O4S, has a twisted U shape, the dihedral angle between the quinazolin-4-one and bromo­benzene ring systems being 46.25 (8)°. In order to avoid steric clashes with adjacent substituents on the quinazolin-4-one ring, the N-bound tolyl group occupies an orthogonal position [dihedral angle = 89.59 (8)°]. In the crystal, mol­ecules are connected into a three-dimensional architecture by C—H⋯O inter­actions, with the ketone O atom accepting two such bonds and a sulfonate O atom one.
PMCID: PMC3295525  PMID: 22412636
22.  2-Methyl-3-(2-methyl­phen­yl)-4-oxo-3,4-dihydro­quinazolin-8-yl 4-chloro­benzoate 
In the title compound, C23H17ClN2O3, the quinazoline fused-ring system, including the ring-bound carbonyl-O and methyl-C atoms, is close to being planar (r.m.s. deviation = 0.044 Å) and is essentially orthogonal to both the 2-tolyl ring [dihedral angle = 89.51 (8)°] and to the ester group [the C—O—C—C torsion angle = −103.69 (16)°]. The carboxyl­ate group is almost coplanar with the benzene ring to which it is attached [O—C—C—C torsion angle = −4.7 (2)°]. The 2-tolyl ring system is disordered over two orientations in a 0.871 (3):0.129 (3) ratio. In the crystal, mol­ecules are consolidated into a three-dimensional architecture by C—H⋯Cl, C—H⋯O, C—H⋯N, C—H⋯π and π–π inter­actions [inter-centroid distances = 3.6443 (9) and 3.8557 (11) Å].
PMCID: PMC3393320  PMID: 22807877
23.  6-(4-Methyl­phen­yl)-1,3,5-triazine-2,4-di­amine–4-methyl­benzoic acid (1/1) 
The 4-methyl­benzoic acid mol­ecule of the title adduct, C10H11N5·C8H8O2, is approximately planar with a dihedral angle of 6.3 (2)° between the carb­oxy­lic acid group and the benzene ring. In the triazine mol­ecule, the plane of the triazine ring makes a dihedral angle of 29.2 (2)° with that of the adjacent benzene ring. In the crystal, the acid and base mol­ecules are linked via N—H⋯O and O—H⋯N hydrogen bonds with an R 2 2(8) motif, and the acid–base pairs are further connected via N—H⋯N hydrogen bonds with R 2 2(8) motifs, forming a supra­molecular ribbon along [101]. Between the tapes, a weak C—H⋯π inter­action is observed.
PMCID: PMC3685107  PMID: 23795126
24.  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.
PMCID: PMC3998457  PMID: 24764974
25.  4-Methyl-N-(3-methyl­phen­yl)benzene­sulfonamide 
In the title compound, C14H15NO2S, the conformation of the N—C bond in the C—SO2—NH—C segment has gauche torsion angles with respect to the S=O bonds. Further, the conformation of the N—H bond is anti to the 3-methyl group in the aniline benzene ring. The mol­ecule is bent at the N atom with a C—SO2—NH—C torsion angle of 56.7 (3)°. The dihedral angle between the benzene rings is 83.9 (1)°. In the crystal, inter­molecular N—H⋯O hydrogen bonds pack the mol­ecules into a supra­molecular structure.
PMCID: PMC2972154  PMID: 21578916

Results 1-25 (128776)