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1.  4-[(E)-(4-Hy­droxy­benzyl­idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione 
The title compound, C10H10N4OS, is nearly planar with the mean planes of the hy­droxy­benzyl and triazole rings inclined at an angle of only 3.2 (7)°. In the crystal, O—H⋯N hydrogen bonds between the hy­droxy group and the triazole ring in concert with weak N—H⋯S inter­molecular inter­actions between the triazole ring and thione group form chains along [-210] enclosing R 2 2(8) graph-set motifs. A weak intra­molecular C—H⋯S inter­action and inter­molecular π–π inter­actions [centroid–centroid distance = 3.5990 (15) Å] are also observed.
doi:10.1107/S1600536814012215
PMCID: PMC4051099  PMID: 24940299
2.  3-(4-Fluoro­benzo­yl)-4-(4-fluoro­phen­yl)-4-hy­droxy-2,6-di­phenyl­cyclo­hexane-1,1-dicarbo­nitrile 
In the title compound, C33H24F2N2O2, the cyclo­hexane ring adopts a slightly distorted chair conformation. The dihedral angle between the planes of the phenyl rings is 71.80 (9)°, while the planes of the fluoro­phenyl and fluoro­benzoyl rings are inclined to one another by 31.04 (10)°. The dihedral angles between the planes of the phenyl ring adjacent to the 4-hydroxy group and those of the the fluoro­phenyl and fluoro­benzoyl rings are 51.64 (10) and 34.31 (10)°, respectively, while the corresponding angles for the phenyl ring adjacent to the 3-(4-fluorobenzoyl) group are 57.51 (9) and 85.02 (10)°, respectively. An intra­molecular O—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked via pairs of O—H⋯N hydrogen bonds, forming inversion dimers. The dimers are linked via C—H⋯N and C—H⋯O hydrogen bonds, forming chains along the c-axis direction. C—H⋯F hydrogen bonds link the chains into sheets lying parallel to the bc plane.
doi:10.1107/S1600536814012197
PMCID: PMC4051101  PMID: 24940301
3.  2-(2-Methyl­phen­yl)-N-(1,3-thia­zol-2-yl)acetamide 
In the title compound, C12H12N2OS, the dihedral angle between the benzene and thia­zole rings is 83.5 (7)°. The acetamide group is almost coplanar with the thia­zole ring, being twisted from it by 4.2 (9)°. In the crystal, pairs of N—H⋯N hydrogen bonds link mol­ecules into inversion dimers, generating R 2 2[8] loops; the dimers are stacked along [001].
doi:10.1107/S1600536814011684
PMCID: PMC4051114  PMID: 24940286
4.  N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di­hydro-1H-pyrazol-4-yl)-2-(4-nitro­phen­yl)acetamide 
In the title compound, C19H18N4O4, the nitro­phenyl and phenyl rings are twisted by 67.0 (6) and 37.4 (4)°, respectively, with respect to the pyrazole ring plane [maximum deviation = 0.0042 (16) Å]. The dihedral angle between the mean planes of the phenyl rings is 59.3 (3)°. The amide group, with a C—N—C—C torsion angle of 177.54 (13)°, is twisted away from the plane of the pyrazole ring in an anti­periplanar conformation. In the crystal, N—H⋯O hydrogen bonds involving the carbonyl group on the pyrazole ring and the amide group, together with weak C—H⋯O inter­actions forming R 2 2(10) graph-set motifs, link the mol­ecules into chains along [100]. Additional weak C—H⋯O inter­actions involving the nitro­phenyl rings further link the mol­ecules along [001], also forming R 2 2(10) graph-set motifs, thereby generating (010) layers.
doi:10.1107/S1600536814009738
PMCID: PMC4051092  PMID: 24940224
5.  Ethyl 6-(4-chloro­phen­yl)-4-(4-fluoro­phen­yl)-2-oxo­cyclo­hex-3-ene-1-carboxyl­ate 
The asymmetric unit of the title compound, C21H18ClFO3, contains two independent mol­ecules. In one mol­ecule (A), the 4-chloro­phenyl, oxo­cyclo­hex-3-ene, carboxyl­ate, and ethyl groups were refined as disordered over two sets of sites with a 0.684 (5):0.316 (5) ratio. The cyclo­hexene ring in the disordered mol­ecule is in a slightly distorted envelope conformation for the major component (with the C atom bound to the carboxylate group being the flap atom) and in a screw-boat conformation for the minor component. In the ordered mol­ecule (B), the cyclo­hexene ring is in a half-chair conformation. The dihedral angles between the mean planes of the fluoro- and chloro-substituted benzene rings are 89.9 (7) (only the major component is considered for A) and 76.4 (7)° (B). In the crystal, inversion dimers are observed along with weak C—H⋯O hydrogen bonds, which form chains along [100].
doi:10.1107/S1600536813031851
PMCID: PMC3885083  PMID: 24454259
6.  4-(3-Fluoro-4-methyl­anilino)-2-methyl­idene-4-oxo­butanoic acid 
The title compound, C12H12FNO3, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the 3-fluoro-4-methyl­phenyl ring and the oxo­amine group is 25.7 (7)° in mol­ecule A and 71.3 (7)° in mol­ecule B, while the mean plane of the 2-methyl­idene-4-oxo­butanoic acid group is twisted by 76.2 (1)° from that of the oxo­amine group in mol­ecule A and by 76.2 (4)° in mol­ecule B. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds [the latter forming an R 2 2(8) graph-set motif] link the mol­ecules into a two-dimensional network parallel to the ac plane.
doi:10.1107/S160053681302998X
PMCID: PMC3885031  PMID: 24454206
7.  N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di­hydro-1H-pyrazol-4-yl)-2-phenyl­acetamide 
The title compound, C19H19N3O2, crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. In mol­ecule A, the pyrazole ring adopts a slightly disordered half-chair conformation while in B it is planar [r.m.s. deviation = 0.0386 (15) Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2 (8) in A and 38.2 (3)° in B. The N-phenyl substituent on the pyrazole ring is twisted by 46.5 (2) in A and 58.6 (4)° in B while the extended phenyl ring is twisted by 82.2 (8) in A and 87.5 (9)° in B. The mean plane of the amide group forms an angle of 74.8 (3) in A and 67.7 (1)° in B with respect to the phenyl ring. In addition, the amide group is rotated by 51.4 (1) in A and 53.6 (2)° in B from the the mean plane of the pyrazole ring. In the crystal, the two molecules are linked via N—H⋯O hydrogen bonds, supported by weak C—H⋯O inter­actions, forming dimers enclosing an R 2 2(10) ring motif. The dimers are linked via C—H⋯O inter­actions, forming a three-dimensional structure.
doi:10.1107/S1600536813029590
PMCID: PMC3885014  PMID: 24454189
8.  N-(1,3-Benzo­thia­zol-2-yl)acetamide 
The title compound, C9H8N2OS, crystallizes with two mol­ecules (A and B) in the asymmetric unit. The dihedral angles between the mean planes of the 1,3-benzo­thia­zol-2-yl ring system and the acetamide group are 2.7 (4) (mol­ecule A) and 7.2 (2) Å (mol­ecule B). In the crystal, pairs of N—H⋯N hydrogen bonds link the A and B mol­ecules into dimers, generating R 2 2(8) loops. The dimers stack along [100].
doi:10.1107/S160053681302730X
PMCID: PMC3884296  PMID: 24454072
9.  Ethyl 2-amino-6-(4-bromo­phen­yl)-4-(4-fluoro­phen­yl)cyclo­hexa-1,3-diene-1-carboxyl­ate 
In the title compound, C21H19BrFNO2, two independent mol­ecules crystallize in the asymmetric unit. The cyclo­hexa-1,3-diene ring is in a slightly distorted screw-boat conformation. The dihedral angles between the mean planes of the 4-bromo­phenyl and 4-fluoro­phenyl rings are 81.0 (3) and 76.4 (2)° in the two independent mol­ecules. In the crystal, N—H⋯O hydrogen bonds link the molecules into [100] chains.
doi:10.1107/S1600536813023325
PMCID: PMC3884405  PMID: 24427095
10.  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
11.  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
12.  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
13.  (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
14.  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
15.  2-(3,4-Dichloro­phen­yl)-N-(1,3-thia­zol-2-yl)acetamide 
In the title compound, C11H8Cl2N2OS, the mean plane of the dichloro­phenyl ring is twisted by 61.8 (1)° from that of the thia­zole ring. In the crystal, mol­ecules are linked via pairs of N—H⋯N hydrogen bonds with an R 2 2(8) graph-set motif, forming inversion dimers which stack along the a-axis direction.
doi:10.1107/S1600536813008374
PMCID: PMC3647844  PMID: 23723810
16.  2-(2,4-Di­chloro­phen­yl)-N-(1,3-thia­zol-2-yl)acetamide 
In the title compound, C11H8Cl2N2OS, the mean plane of the di­chloro­phenyl ring is twisted by 72.4 (1)° from that of the thia­zole ring. In the crystal, mol­ecules are linked via pairs of N—H⋯N hydrogen bonds with an R 2 2(8) graph-set motif and weak C—H⋯O inter­actions, forming inversion dimers which stack along the c-axis direction.
doi:10.1107/S1600536813008532
PMCID: PMC3647853  PMID: 23723819
17.  (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
18.  2-(2,6-Dichloro­phen­yl)-N-(1,3-thia­zol-2-yl)acetamide 
In the title compound, C11H8Cl2N2OS, the mean plane of the dichloro­phenyl ring is twisted by 79.7 (7)° from that of the thia­zole ring. In the crystal, molecules are linked via pairs of N—H⋯N hydrogen bonds, forming inversion dimers which stack along the a-axis direction.
doi:10.1107/S1600536813006260
PMCID: PMC3629579  PMID: 23634066
19.  N-(4-Bromo­phen­yl)acetamide: a new polymorph 
A new polymorph of the title compound, C8H8BrNO, has been determined at 173 K in the space group P21/c. The previous room-temperature structure was reported to crystallize in the ortho­rhom­bic space group Pna21 [Andreetti et al. (1968 ▶). Acta Cryst. B24, 1195–1198]. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds forming chains along [010]. Weak C—H⋯π inter­actions are also present.
doi:10.1107/S1600536813005448
PMCID: PMC3588444  PMID: 23476627
20.  (E)-N′-(4-Fluoro­benzyl­idene)-2-(3-methyl­phen­yl)acetohydrazide 
In the title compound, C16H15FN2O, the dihedral angles between the benzene rings are74.7(8), 74.1 (1), 74.2 (7) and 74.3 (5)° in the four independent mol­ecules in the asymmetric unit. In the crystal, N—H—O hydrogen bonds involving the hydrazide and acetyl groups, which form R 2 2(18) ring motifs, link the mol­ecules into dimers, which form columns along [010].
doi:10.1107/S1600536813004467
PMCID: PMC3588440  PMID: 23476595
21.  2-(3,4-Dichloro­phen­yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide 
In the title compound, C19H17Cl2N3O2, there are three mol­ecules (A, B and C) in the asymmetric unit and each differs in the conformation adopted. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 44.5 (2) and 56.2 (2)°, respectively in A, 51.1 (2) and 54.1 (2)° in B, and 53.8 (2) and 54.6 (2)° in C. The dihedral angles between the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings are 54.8 (2), 76.2 (2) and 77.5 (2)° in mol­ecules A, B and C, respectively, while the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings make dihedral angles of 45.3 (2), 51.2 (2) and 42.8 (2)°, respectively. In the crystal, two of the mol­ecules are linked through N—H⋯O hydrogen bonding to an adjoining mol­ecule, forming dimers of the R 2 2(10) type, while the third mol­ecule forms such dimers with itself. C—H⋯O inter­actions link the dimers.
doi:10.1107/S1600536813002341
PMCID: PMC3588482  PMID: 23476584
22.  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
23.  6-(3-Chloro­phen­yl)imidazo[2,1-b][1,3,4]thia­diazole 
In the title compound, C10H8ClN3S, the dihedral angle between the mean planes of the benzene and imidazo[2,1-b][1,3,4]thia­diazole rings is 6.0 (9)°. In the crystal, mol­ecules are assembled by the formation of centrosymmetric dimers by π-stacking of the thia­diazole and benzene rings of neighboring mol­ecules [centroid–centroid distance = 3.6938 (11) Å] along [010].
doi:10.1107/S1600536812049793
PMCID: PMC3588322  PMID: 23476447
24.  2-(2,4-Dichloro­phen­yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide 
In the crystal structure of the title compound, C19H17Cl2N3O2, the mol­ecules form dimers of the R 2 2(10) type through N—H⋯O hydrogen bonding. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 80.70 (13) and 64.82 (12)°, respectively. The dihedral angle between the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 48.45 (5)° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 56.33 (6)°.
doi:10.1107/S1600536812049628
PMCID: PMC3588232  PMID: 23476425
25.  2-(2,6-Dichloro­phen­yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide 
In the title compound, C19H17Cl2N3O2, the amide group is planar and, through N—H⋯O hydrogen bonding to an adjoining mol­ecule, forms dimers of the R 2 2(10) type. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 71.63 (11) and 57.93 (10)°, respectively. The dihedral angle between the dichloro­phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings is 76.60 (10)° while that between the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings is 49.29 (7)°. The crystal structure also features weak C—H⋯O inter­actions.
doi:10.1107/S160053681204963X
PMCID: PMC3588313  PMID: 23476430

Results 1-25 (240)