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1.  Crystal structure of 4-[(E)-(4-chloro­benzyl­idene)amino]-3-(2-methyl­benz­yl)-1H-1,2,4-triazole-5(4H)-thione 
In the title mol­ecule, C17H15ClN4S, the benzene rings form dihedral angles of 16.6 (1) and 77.2 (1)° with the triazole ring. The dihedral angle between the benzene rings is 86.6 (1)°. In the crystal, pairs of N—H⋯S hydrogen bonds form inversion dimers with graph-set notation R 2 2(8). Weak C—H⋯S hydrogen bonds link these dimers into layers parallel to (100). Weak intra­molecular C—H⋯S and C—H⋯N contacts are observed.
doi:10.1107/S1600536814018352
PMCID: PMC4186062  PMID: 25309199
crystal structure; Schiff base; 1,2,4-triazole; hydrogen bonding
2.  1-{3-(4-Chloro­phen­yl)-5-[4-(propan-2-yl)phen­yl]-4,5-di­hydro-1H-pyrazol-1-yl}ethanone 
In the title compound, C20H21ClN2O, the dihedral angles between the pyrazole ring (r.m.s. deviation = 0.049 Å) and the benzene and chloro­benzene rings are 84.65 (10) and 3.35 (10)°, respectively. In the crystal, inversion dimers linked by pairs of weak C—H⋯O inter­actions generate R 2 2(16) loops. Weak π–π stacking inter­actions [centroid–centroid distance = 3.8490 (11) Å] are also observed.
doi:10.1107/S1600536814013348
PMCID: PMC4120582  PMID: 25161567
3.  4-[(4-Bromo­phenyl)amino]-2-methyl­idene-4-oxo­butanoic acid 
In the title compound, C11H10BrNO3, two independent mol­ecules (A and B) crystallize in the asymmetric unit. The dihedral angles between the mean planes of the 4-bromo­phenyl ring and amide group are 24.8 (7) in mol­ecule A and 77.1 (6)° in mol­ecule B. The mean plane of the methyl­idene group is further inclined by 75.6 (4) in mol­ecule A and 72.5 (6)° in mol­ecule B from that of the amide group. In the crystal, N—H⋯O hydrogen bonds formed by amide groups and O—H⋯O hydrogen bonds formed by carb­oxy­lic acid groups are observed and supported additionally by weak C—H⋯O inter­actions between the methyl­idene and amide groups. Together, these link the mol­ecules into chains of dimers along [110] and form R 2 2(8) graph-set motifs.
doi:10.1107/S1600536814012872
PMCID: PMC4120590  PMID: 25161566
4.  1-{3-(4-Chloro­phen­yl)-5-[4-(propan-2-yl)phen­yl]-4,5-di­hydro-1H-pyrazol-1-yl}butan-1-one 
In the title compound, C22H25ClN2O, the pyrazole ring exhibits an envelope conformation with the methine C atom as the flap. The benzene rings are twisted by 3.3 (5) and 84.6 (5)° from the pyrazole mean plane, and are inclined to each other by 81.4 (4)°. In the crystal, pairs of weak C—H⋯O hydrogen bonds form centrosymmetric dimers with an R 2 2(16) graph-set motif. C—H⋯π inter­actions link the dimers into columns propagating in [100].
doi:10.1107/S1600536814013063
PMCID: PMC4120539  PMID: 25161554
5.  1-{3-(4-Chloro­phen­yl)-5-[4-(propan-2-yl)phen­yl]-4,5-di­hydro-1H-pyrazol-1-yl}propan-1-one 
In the title compound, C21H23ClN2O, the dihedral angle between the benzene rings is 83.2 (6)°, while the mean plane of the pyrazole ring [r.m.s. deviation = 0.043 (1) Å] makes dihedral angles of 3.4 (3) and 86.2 (1)° with the benzene rings. In the crystal, a pair of weak C—H⋯O inter­actions between the benzene ring and the propan-1-one group link the mol­ecules into an inversion dimer with an R 2 2(16) graph-set motif. In addition, a weak π–π stacking inter­action [centroid–centroid distance = 3.959 (4) Å] connects the dimers into a tape running along [201].
doi:10.1107/S1600536814013075
PMCID: PMC4120579  PMID: 25161555
6.  4-[(4-Acetyl­phen­yl)amino]-2-methyl­idene-4-oxo­butanoic acid 
In the title compound, C13H13NO4, the N—C(=O) bond length of 1.354 (2) Å is indicative of amide-type resonance. The dihedral angle between the mean planes of the benzene ring and oxo­amine group is 36.4 (3)°, while the mean plane of the 2-methyl­idene group is inclined by 84.2 (01)° from that of the oxo­amine group. In the crystal, classical O—H⋯O hydrogen bonds formed by the carb­oxy­lic acid groups and weak N—H⋯O weak inter­actions formed by the amide groups and supported by weak C—H⋯O inter­actions between the 2-methyl­idene, phenyl and acetyl groups with the carb­oxy­lic acid, oxo­amine and acetyl O atoms, together link the mol­ecules into dimeric chains along [010]. The O—H⋯O hydrogen bonds form R 2 2(8) graph-set motifs.
doi:10.1107/S1600536814012562
PMCID: PMC4120591  PMID: 25161547
7.  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
8.  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
9.  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
10.  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
11.  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
12.  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
13.  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
14.  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
15.  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
16.  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
17.  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
18.  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
19.  (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
20.  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
21.  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
22.  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
23.  (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
24.  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
25.  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

Results 1-25 (246)