PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (102)
 

Clipboard (0)
None

Select a Filter Below

Journals
Year of Publication
Document Types
1.  4-Amino-3-(4-hy­droxy­benz­yl)-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C9H10N4OS, the dihedral angle between the benzene and 1H-1,2,4-triazole-5(4H)-thione rings is 67.51 (16)°. In the crystal, mol­ecules are liked via N—H⋯O hydrogen bonds, forming chains along the c-axis direction. The chains are linked via O—H⋯S hydrogen bonds, forming corrugated layers lying parallel to the bc plane. The layers are linked via N—H⋯N and N—H⋯S hydrogen bonds, forming a three-dimensional network.
doi:10.1107/S1600536813033370
PMCID: PMC3914088  PMID: 24526991
2.  4-[(E)-(4-Chloro­benzyl­idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione 
In the title compound, C10H9ClN4S, the dihedral angle between the mean planes of the phenyl and 1H-1,2,4-triazole-5(4H)-thione rings is 25.3 (9)°. The latter ring is essentially planar, with maximum deviations of 0.010 and −0.010 Å for the ring N atom in the 4-position and ring C atom bearing the methyl group, respectively. An intra­molecular C—H⋯S contact occurs. In the crystal, pairs of weak N—H⋯S inter­actions link the mol­ecules into inversion dimers in the ac plane, forming R 2 2(8) graph-set motifs. In addition, weak π–π inter­actions [centroid–centroid distances = 3.3463 (14) and 3.6127 (13)Å] are observed.
doi:10.1107/S1600536813033527
PMCID: PMC3914094  PMID: 24526998
3.  2-(4-Chloro­phen­yl)-N-(3,4-di­fluoro­phen­yl)acetamide 
In the title compound, C14H10ClF2NO, the dihedral angle between the mean planes of the 4-chloro­phenyl and 3,4-di­fluoro­phenyl rings is 65.2 (1)°. These two planes are twisted by 83.5 (5) and 38.9 (9)°, respectively, from that of the acetamide group. In the crystal, N—H⋯O hydrogen bonds form infinite chains along [100]. Weak C—H⋯O and C—H⋯F inter­actions are also observed and stack mol­ecules along the b axis.
doi:10.1107/S1600536813014165
PMCID: PMC3685127  PMID: 23795146
4.  2-(4-Bromo­phen­yl)-N-(3,4-di­fluoro­phen­yl)acetamide 
In the title compound, C14H10BrF2NO, the dihedral angle between the mean planes of the 4-bromo­phenyl and 3,4-di­fluoro­phenyl rings is 66.4 (1)°. These two planes are twisted by 40.0 (5) and 86.3 (2)°, respectively, from that of the acetamide group. In the crystal, N—H⋯O hydrogen bonds and weak C—H⋯O and C—H⋯F inter­actions form infinite chains along [100].
doi:10.1107/S1600536813012865
PMCID: PMC3685057  PMID: 23795076
5.  2-(4-Bromo­phen­yl)-N-(pyrazin-2-yl)acetamide 
In the title compound, C12H10BrN3O, the dihedral angle between the mean planes of the 4-bromo­phenyl and pyrazin-2-yl rings is 54.6 (3)°. An intra­molecular C—H⋯O hydrogen bond generates an S(6) graph-set motif. In the crystal, weak N—H⋯N hydrogen bonds link the mol­ecules into chains along [100]. The chains are linked via C—H⋯N and C—H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to the ab plane.
doi:10.1107/S1600536813012531
PMCID: PMC3685048  PMID: 23795067
6.  (2E)-1-(4-Chloro­phen­yl)-3-(4-nitro­phen­yl)prop-2-en-1-one 
In the title compound, C15H10ClNO3, a substituted chalcone, the dihedral angle between the benzene rings is 5.1 (7)°. The nitro group makes a dihedral angle of 12.5 (3)° with the benzene ring to which it is attached. In the crystal, weak C—H⋯O inter­actions link the mol­ecules into a one-dimensional array along [010]. The crystal studied was an inversion twin, with a refined ratio for the twin components of 0.6060 (9):0.3939 (1).
doi:10.1107/S1600536813010854
PMCID: PMC3648313  PMID: 23723933
7.  4-Hy­droxy-N-methyl­benzamide 
Three independent mol­ecules comprise the asymmetric unit of the title compound, C8H9NO2, in which the dihedral angles between the amide group and the benzene ring are 3.0 (2), 4.0 (3) and 3.3 (9)°. In the crystal, O—H⋯O hydrogen bonds and weak C—H⋯N inter­actions are observed, forming infinite chains along [101].
doi:10.1107/S1600536813009781
PMCID: PMC3648269  PMID: 23723889
8.  3-Methyl-4-{(E)-[4-(methyl­sulfan­yl)benzyl­idene]amino}-1H-1,2,4-triazole-5(4H)-thione 
In the title mol­ecule, C11H12N4S2, the dihedral angle between the triazole and benzene rings is 21.31 (5)°. A weak intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. In the crystal, pairs of N—H⋯S hydrogen bonds form inversion dimers. In addition, π–π inter­actions are observed between the benzene rings, with a centroid–centroid separation of 3.7599 (11) Å.
doi:10.1107/S1600536813009690
PMCID: PMC3648251  PMID: 23723871
9.  4-Amino-3-(3-meth­oxy­benz­yl)-1H-1,2,4-triazole-5(4H)-thione 
In the title mol­ecule, C10H12N4SO, the triazole ring forms a dihedral angle of 73.0 (5)° with the benzene ring. The meth­oxy group is approximtely coplanar with the benzene ring with a C C—O—Cmeth­yl torsion angle of 4.7 (3)°. In the crystal, N—H⋯S hydrogen bonds connect pairs of inversion-related mol­ecules, which are in turn connected by N—H⋯N hydrogen bonds into chains of rings along [010]. Weak C—H⋯O hydrogen bonds connect these chains into a two-dimensional network parallel to (-102).
doi:10.1107/S1600536813009859
PMCID: PMC3648260  PMID: 23723880
10.  (Z)-4-[2-(2,4-Dimethyl­phen­yl)hydrazinyl­idene]-3-methyl­pyrazol-5(1H)-one 
The mol­ecule of the title compound, C12H14N4O, is roughly planar, with a dihedral angle of 8.0 (8)° between the benzene and pyrazole rings, and an intra­molecular N—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, mol­ecules are linked into an inversion dimer by a pair of N—H⋯O hydrogen bonds, which form an R 2 2(8) ring motif.
doi:10.1107/S1600536813006661
PMCID: PMC3629586  PMID: 23634073
11.  A second monoclinic polymorph of 4-[(E)-(4-benzyl­oxybenzyl­idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one 
In the title compound, C25H23N3O2, the central benzene ring makes dihedral angles of 77.14 (8) and 87.7 (2)° with the terminal benzene rings and an angle of 1.9 (1)° with the pyrazolone ring. The benzene ring and the N atom of the pyrazole ring bearing the phenyl substituent are disordered over two sets of sites with an occupancy ratio of 0.71 (2):0.29 (2). The N atoms of the pyrazole ring have a pyramidal environment, the sums of the valence angles around them being 354.6 (3) and 352.0 (6)/349.5 (15)°. In the crystal, mol­ecules are packed into layers parallel to the ac plane. The other monoclinic polymorphic form was reported recently [Dutkiewicz et al. (2012 ▶). Acta Cryst. E68, o1324].
doi:10.1107/S1600536812050891
PMCID: PMC3588271  PMID: 23476378
12.  Ethyl 6-(4-bromo­phen­yl)-4-(4-fluoro­phen­yl)-2-oxocyclo­hex-3-ene-1-carboxyl­ate 
There are two independent mol­ecules in the asymmetric unit of the title compound, C21H18BrFO3, in which the dihedral angles between the fluoro­phenyl and bromo­phenyl groups are 77.0 (1) and 85.8 (1)°. In one of the mol­ecules, two methine C—H groups of the cyclo­hexene ring are disordered over two sets of sites in a 0.53 (2):0.47 (2) ratio. In both mol­ecules, the atoms of the ethyl group were refined as disordered over two sets of sites with occupancies of 0.67 (2):0.33 (2) and 0.63 (4):0.37 (4). The cyclo­hexene rings have slightly distorted sofa conformations in both mol­ecules. In the crystal, C—H⋯O inter­actions link mol­ecules into chains along the b axis.
doi:10.1107/S1600536812038202
PMCID: PMC3470264  PMID: 23125708
13.  N′-[(E)-4-Hy­droxy­benzyl­idene]-2-(naph­tha­len-2-yl­oxy)acetohydrazide 
The asymmetric unit of the title compound, C19H16N2O3, contains two independent mol­ecules in which the dihedral angles between the naphthalene ring system and the benzene ring are 10.0 (1) and 35.3 (1)°. In the crystal, mol­ecules are linked by N—H⋯O and O—H⋯O hydrogen bonds, forming a two-dimensional framework parallel to (001). Weak C—H⋯O and C—H⋯N hydrogen bonds complete a three-dimensional network.
doi:10.1107/S1600536812038408
PMCID: PMC3470300  PMID: 23125713
14.  Ethyl 6-(4-meth­oxy­phen­yl)-2-oxo-4-phenyl­cyclo­hex-3-ene­carboxyl­ate 
The asymmetric unit of the title compound, C22H22O4, consists of two independent mol­ecules (A and B). The cyclo­hexene rings adopt slightly distorted sofa conformations in both mol­ecules. The dihedral angles between the benzene rings are 74.16 (13) and 71.85 (13)° in mol­ecules A and B, respectively. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into a ribbon-like structure along the b axis. Weak C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536812036446
PMCID: PMC3435819  PMID: 22969665
15.  (2E)-3-[4-(Benz­yloxy)phen­yl]-1-(pyridin-3-yl)prop-2-en-1-one 
The title compound, C21H17NO2, exists in an E conformation with respect to the C=C bond. The pyridine ring forms dihedral angles of 5.57 (7) and 82.30 (9)°, respectively, with the central benzene ring and the terminal phenyl ring. The dihedral angle between the benzene and phenyl rings is 87.69 (8)°. No significant inter­molecular inter­actions are observed.
doi:10.1107/S1600536812034897
PMCID: PMC3435737  PMID: 22969608
16.  N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[4-(methyl­sulfan­yl)phen­yl]acetamide 
In the title compound, C20H21N3O2S, the 2,3-dihydro-1H-pyrazole ring is nearly planar (r.m.s. deviation = 0.023 Å) and forms dihedral angles of 16.96 (6) and 38.93 (6)° with the benzene and phenyl rings, respectively. The dihedral angle between the benzene and phenyl rings is 55.54 (6)°. The mol­ecular conformation is consolidated by an intra­molecular C—H⋯O hydrogen bond, which forms an S(6) ring. In the crystal, inversion dimers linked by pairs of N—H⋯Op (p = pyrazole) hydrogen bonds generate R 2 2(10) loops. The dimers are linked by C—H⋯O hydrogen bonds into sheets lying parallel to (100).
doi:10.1107/S1600536812034605
PMCID: PMC3435699  PMID: 22969570
17.  2-(4-Bromo­phen­yl)-N-(2,6-dimethyl­phen­yl)acetamide 
In the title compound, C16H16BrNO, the dihedral angle between the benzene rings is 69.8 (2)°. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into C(4) chains propagating in [100]. Adjacent mol­ecules in the chains are also linked by C—H⋯O inter­actions which, along with the N—H⋯O hydrogen bonds, generate R 2 1(6) loops.
doi:10.1107/S1600536812034617
PMCID: PMC3435700  PMID: 22969571
18.  2-(4-Chloro­phen­yl)-N-(1,3-thia­zol-2-yl)acetamide 
In the title compound, C11H9ClN2OS, the thia­zole ring is nearly planar (r.m.s. deviation = 0.003 Å) and forms a dihedral angle of 64.18 (7)° with the bezene ring. In the crystal, inversion dimers linked by pairs of N—H⋯Nt (t = thia­zole) hydrogen bonds generate R 2 2(8) loops.
doi:10.1107/S1600536812034629
PMCID: PMC3435701  PMID: 22969572
19.  5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-1-phenyl-4,5-dihydro-1H-pyrazole 
In the title compound, C21H16BrFN2, the fluoro-substituted benzene ring is disordered over two orientations about the C—F bond and the C—C bond between the benzene and pyrazole groups with a site-occupancy ratio of 0.516 (8):0.484 (8). The central pyrazole ring [maximum deviation = 0.035 (3) Å] makes dihedral angles of 22.4 (2), 11.0 (2), 77.19 (16) and 7.44 (17)° with the two disorder components of the benzene ring, the bromo-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol­ecules are linked into a layer parallel to the bc plane through C—H⋯π inter­actions.
doi:10.1107/S160053681203454X
PMCID: PMC3435702  PMID: 22969573
20.  1-(6-Chloro-1,3-benzothia­zol-2-yl)-2-[1-(4-meth­oxy­phen­yl)ethyl­idene]hydrazine 
The asymmetric unit of the title compound, C16H14ClN3OS, contains two independent mol­ecules (A and B) linked into dimers via N—H⋯N hydrogen bonds. The 1,3-benzothia­zol-2-yl ring system and the benzene ring form dihedral angles of 17.08 (8) and 8.63 (7)° in mol­ecules A and B, respectively.
doi:10.1107/S1600536812032606
PMCID: PMC3435704  PMID: 22969575
21.  1-[5-(4-Bromo­phen­yl)-3-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-1-yl]butan-1-one 
In the title compound, C19H18BrFN2O, the benzene rings form dihedral angles of 5.38 (7) and 85.48 (7)° with the mean plane of the 4,5-dihydro-1H-pyrazole ring (r.m.s. deviation = 0.0849 Å), which approximates to an envelope conformation with the –CH2– group as the flap. The dihedral angle between the benzene rings is 82.86 (7)°. In the crystal, C—H⋯F and C—H⋯O hydrogen bonds link the mol­ecules to form inversion dimers and together these generate chains along [011]. The crystal packing also features C—H⋯π inter­actions.
doi:10.1107/S1600536812034368
PMCID: PMC3435682  PMID: 22969553
22.  N-(2-Bromo­phen­yl)-2-(naphthalen-1-yl)acetamide 
In the title compound, C18H14BrNO, the naphthalene ring system [maximum deviation = 0.015 (3) Å] forms a dihedral angle of 67.70 (10)° with the benzene ring. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into C(4) chains propagating in [100]. A C—H⋯O inter­action reinforces the chain connectivity, generating an R 2 1(6) loop.
doi:10.1107/S1600536812034423
PMCID: PMC3435683  PMID: 22969554
23.  (2E)-3-(2-Fluoro­phen­yl)-1-(4-fluoro­phen­yl)prop-2-en-1-one 
In the title compouund, C15H10F2O, the mol­ecule exists in an E conformation with respect to the C=C bond [1.3382 (16) Å]. The dihedral angle between the fluoro-substituted benzene rings is 6.80 (6)° and the whole mol­ecule is roughly planar (r.m.s. deviation for the non-H atoms = 0.069 Å). In the crystal, mol­ecules are linked by C—H⋯F and C—H⋯O inter­actions into sheets lying parallel to the bc plane.
doi:10.1107/S1600536812034411
PMCID: PMC3435684  PMID: 22969555
24.  2,2-Diphenyl-N-(2,4,5-trichloro­phen­yl)acetamide 
The asymmetric unit of the title compound, C20H14Cl3NO, consists of two independent mol­ecules. In one mol­ecule, the chlorinated benzene ring forms dihedral angles of 12.00 (9) and 77.04 (9)° with the phenyl rings. The dihedral angle between the phenyl rings is 80.37 (10)°. The corresponding dihedral angles for the other mol­ecule are 26.34 (10), 62.98 (10) and 88.47 (11)°, respectively. One of the mol­ecules features an intra­molecular C—H⋯O hydrogen bond, which forms an S(6) ring motif. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into [100] chains. The chains are further linked by C—H⋯O and C—H⋯Cl hydrogen bonds into a three-dimensional network.
doi:10.1107/S160053681203440X
PMCID: PMC3435685  PMID: 22969556
25.  1-[3-(4-Fluoro­phen­yl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone 
In the title compound, C17H15FN2O, the pyrazoline ring adopts a flattened envelope conformation. The dihedral angle between the fluoro-substituted benzene ring and the phenyl ring is 69.20 (5)°. In the crystal, a pair of C—H⋯O hydrogen bonds link neighbouring mol­ecules, forming an inversion dimer. The crystal structure is further consolidated by C—H⋯π inter­actions and by a π–π inter­action with a centroid–centroid distance of 3.7379 (6) Å.
doi:10.1107/S1600536812033971
PMCID: PMC3435661  PMID: 22969534

Results 1-25 (102)