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1.  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
2.  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
3.  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
4.  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
5.  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
6.  (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
7.  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
8.  (E)-[({[(3-Methyl­phen­yl)meth­yl]sulfan­yl}methane­thio­yl)amino](1-phenyl­pentyl­idene)amine 
In the structure of the title compound, C20H24N2S2, the central CN2S2 atoms are planar (r.m.s. deviation = 0.0205 Å) but both benzene rings are twisted out of this plane forming dihedral angles of 23.03 (6) and 84.75 (4)° (tol­yl); the n-butyl group occupies a position normal to the plane [N—C—C—C torsion angle = −84.33 (16)°]. The conformation of the imine bond [1.2888 (18) Å] is E. The syn arrangement of the thione S and amino H atoms enables the formation of N—H⋯S hydrogen bonds between centrosymmetrically related mol­ecules. These lead to eight-membered {⋯HNC=S}2 synthons which are further stabilized by proximate C—H⋯S interactions. The resulting dimeric aggregates are connected into a supra­molecular chain along the c axis by C—H⋯π(tol­yl) inter­actions.
PMCID: PMC3120291  PMID: 21754762
9.  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
10.  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
11.  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
12.  (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
13.  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
14.  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
15.  (2E)-1-[5-Methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]-3-[4-(piperidin-1-yl)phen­yl]prop-2-en-1-one1  
Two independent mol­ecules comprise the asymmetric unit of the title compound, C24H26N4O. The major difference between them is found in the relative orientation of the triazole-bound p-tolyl group which have the opposite sense of twist [N—N—C—C torsion angles = 55.8 (3) and −49.8 (3)°]. The chalcone residue is almost coplanar with the triazole ring [N—C—C—O and C—C—C—C torsion angles = −178.9 (2) and −178.5 (2)°, respectively; cf. 177.9 (3) and 168.5 (3)°, respectively, in the second mol­ecule]. The conformation about each C=C double bond is E and in each case the triazole methyl group is syn to the carbonyl O atom. In the crystal, mol­ecules aggregate into layers parallel to (-113). The first independent mol­ecule self-associates into a layer via C—H⋯O and C—H⋯π inter­actions. By contrast, layers comprising the second independent mol­ecule do not feature specific inter­actions between mol­ecules. The global crystal packing comprises alternating layers.
PMCID: PMC3647840  PMID: 23723806
16.  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
17.  Tetra-μ-acetato-κ8 O:O′-bis­{[4-methyl-N-(4-methyl­phen­yl)pyridin-2-amine-κN 1]copper(II)} 
The title complex, [Cu2(CH3COO)4(C13H14N2)2], features a binuclear mol­ecule, which lies about a crystallographic centre of inversion; the four acetate ions each bridge a pair of CuII atoms. The coordination of the metal atom is distorted octa­hedral within a donor set defined by four O atoms, the heterocyclic N atom and the second Cu atom. The pyridine ring is twisted with respect to the tolyl ring and forms a dihedral angle of 35.34 (9)°. A bifurcated N—H⋯(O,O) hydrogen bond is present, linking the amine group to two carboxyl­ate O atoms derived from different acetate ions. In the crystal, C—H⋯π inter­actions link mol­ecules into a supra­molecular array in the bc plane.
PMCID: PMC3007970  PMID: 21588497
18.  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
19.  (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.
PMCID: PMC3099759  PMID: 21754040
20.  2-[(E)-(5-Chloro-2-methyl­phen­yl)imino­meth­yl]-4-methyl­phenol 
In the mol­ecule of the title Schiff base compound, C15H14ClNO, the two benzene rings are twisted with respect to each other, with a dihedral angle of 35.0 (3)°; an intra­molecular O—H⋯N hydrogen bond occurs. In the crystal, weak C—H⋯π inter­actions between methyl groups and chloro­phenyl rings link the mol­ecules into supra­molecular chains running along the a axis.
PMCID: PMC3793828  PMID: 24109415
21.  4-(2H-1,3-Benzodioxol-5-yl)-1-(4-methyl­phenyl)-1H-pyrazol-5-amine 
In the title compound, C17H15N3O2, two independent mol­ecules (A and B) comprise the asymmetric unit. The major conformational difference arises in the relative orientation of the pyrazole ring amine and dioxole substituents which are anti in A and syn in B. The five-membered dioxole ring in each mol­ecule has an envelope conformation with the methyl­ene C atom as the flap. The mean plane through the benzodioxole and benzene groups make dihedral angles of 31.67 (8) and 68.22 (9)°, respectively, with the pyrazole ring in A; the equivalent values for B are 47.18 (7) and 49.08 (9)°. In the crystal, supra­molecular zigzag chains along the b-axis direction arise as a result of N—H⋯N hydrogen bonding. These are consolidated into supra­molecular double chains via C—H⋯O and C—H⋯π inter­actions.
PMCID: PMC3648268  PMID: 23723888
22.  (3aR*,8bR*)-3a,8b-Dihy­droxy-1-(4-methyl­phen­yl)-2-methyl­sulfanyl-3-nitro-1,8b-di­hydro­indeno­[1,2-b]pyrrol-4(3aH)-one 
The asymmetric unit of the title compound, C19H16N2O5S, contains four independent mol­ecules (A, B, C and D), with two mol­ecules (B and D) displaying disorder in their methyl­sulfanyl groups [occupancy ratios of 0.797 (11):0.203 (11) and 0.85 (2):0.15 (2)]. The nitro groups are twisted slightly out of the planes of the 2-pyrroline rings to which they are bonded with dihedral angles of 10.17 (1), 8.01 (1), 9.44 (1) and 8.87 (1)° in mol­ecules A, B, C and D, respectively. The 2-pyrroline rings are almost orthogonal to the attached tolyl rings, forming dihedral angles of 73.44 (1), 81.21 (1), 88.18 (8) and 73.94 (1)° for mol­ecules A, B, C and D, respectively. A weak intra­molecular O—H⋯O inter­action is observed in mol­ecules B and C. The two hy­droxy groups in each mol­ecule are involved in inter­molecular O—H⋯O hydrogen bonding. In the crystal, mol­ecules are connected via O—H⋯O and C—H⋯O hydrogen bonds, forming a complex three-dimensional network.
PMCID: PMC3998437  PMID: 24764991
23.  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
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.  (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.
PMCID: PMC2980133  PMID: 21580060

Results 1-25 (184761)