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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-Isopropyl-5-methyl­cyclo­hexyl quinoline-2-carboxyl­ate 
In the title compound, C20H25NO2, the cyclo­hexyl ring adopts a slightly disordered chair conformation. The dihedral angle between the mean planes of the quinoline ring and the carboxyl­ate group is 22.2 (6)°. In the crystal, weak C—H⋯N inter­actions make chains along [010].
doi:10.1107/S1600536813033060
PMCID: PMC3914080  PMID: 24526982
4.  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
5.  4-Chloro­phenyl quinoline-2-carboxyl­ate 
In the title compound, C16H10ClNO2, the dihedral angle between the quinoline ring system and the benzene ring is 14.7 (5)°. The carboxyl­ate group is twisted from the mean planes of the quinoline ring system and the benzene ring by 17.7 (5) and 32.1 (4)°, respectively. In the crystal, inversion dimers are formed with the molecules linked by pairs of weak C—H⋯O inter­actions arising from an activated aromatic C atom adjacent to the C—Cl bond, generating R 2 2(14) loops.
doi:10.1107/S1600536813032054
PMCID: PMC3885084  PMID: 24454260
6.  4-Chloro-3-methyl­phenyl quinoline-2-carboxyl­ate 
In the title compound, C17H12ClNO2, the dihedral angle between the mean planes of the quinoline ring system and the benzene ring is 68.7 (7)°. The mean plane of the carboxyl­ate group is twisted from the latter planes by 14.0 (1) and 80.2 (4)°, respectively. In the crystal, weak C—H⋯O inter­actions are observed, forming chains along [001]. In addition, π–π stacking inter­actions [centroid–centroid distances = 3.8343 (13) and 3.7372 (13)Å] occur. No classical hydrogen bonds were observed.
doi:10.1107/S1600536813032017
PMCID: PMC3885085  PMID: 24454261
7.  3,4-Di­methyl­phenyl quinoline-2-carboxyl­ate 
In the title compound, C18H15NO2, the dihedral angle between the mean planes of the quinoline ring system and the phenyl ring is 48.1 (5)°. The mean plane of the carboxyl­ate group is twisted from the mean planes of the latter by 19.8 (8) and 64.9 (5)°, respectively. The crystal packing features weak C—H⋯O inter­actions, which form chains along [010].
doi:10.1107/S1600536813032157
PMCID: PMC3885092  PMID: 24454268
8.  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
9.  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
10.  Raltegravir monohydrate 
The hydrated title compound [systematic name: N-(4-fluoro­benz­yl)-5-hy­droxy-1-methyl-2-{1-methyl-1-[(5-methyl-1,3,4-oxa­diazol-2-ylcarbon­yl)amino]­eth­yl}-6-oxo-1,6-di­hydro­pyrimidine-4-carb­oxamide monohydrate], C20H21FN6O5·H2O, is recognised as the first HIV integrase inhibitor. In the mol­ecule, the dihedral angles between the mean planes of the pyrimidine ring and the phenyl and oxa­diazole rings are 72.0 (1) and 61.8 (3)°, respectively. The mean plane of the oxa­diazole ring is twisted by 15.6 (3)° from that of the benzene ring, while the mean plane of amide group bound to the oxadiaole ring is twisted by 18.8 (3)° from its mean plane. Intra­molecular O—H⋯O and C—H⋯N hydrogen bonds are observed in the mol­ecule. The crystal packing features O—H⋯O hydrogen bonds, which include bifurcated O—H⋯(O,O) hydrogen bonds from one H atom of the water mol­ecule. In addition, N—H⋯O hydrogen bonds are observed involving the two amide groups. These inter­actions link the mol­ecules into chains along [010].
doi:10.1107/S1600536813029747
PMCID: PMC3885024  PMID: 24454199
11.  2-[4-(Tri­fluoro­meth­yl)phenyl­sulfan­yl]benzoic acid 
In the title compound, C14H9F3O2S, the dihedral angle between the mean planes of the benzene rings is 88.7 (2)°. The carb­oxy­lic acid group is twisted by 13.6 (7)° from the mean plane of its attached aromatic ring. One of the F atoms of the tri­fluoro­methyl group is disordered over two sites in a 0.61 (7):0.39 (7) ratio. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R 2 2(8) loops. Weak C—H⋯F inter­actions are also observed.
doi:10.1107/S1600536813028778
PMCID: PMC3884354  PMID: 24454130
12.  N-(1H-Indol-3-yl­methyl­idene)-4-methyl­piperazin-1-amine 
In the title compound, C14H18N4, the piperazine ring is in a slightly distorted chair conformation. The indole ring system is twisted from the piperazine ring, making a dihedral angle of 7.27 (11)°. In the crystal, N—H⋯N hydrogen bonds link mol­ecules into chains along [10-1].
doi:10.1107/S1600536813028523
PMCID: PMC3884356  PMID: 24454132
13.  4-Hy­droxy-5-(2-meth­oxy­phen­oxy)-2,2′-bipyrimidin-6(5H)-one dihydrate 
The title compound, C15H12N4O4·2H2O, crystallizes with two independent water mol­ecules in the asymmetric unit. The dihedral angles between the mean planes of the benzene and pyrimidine rings and that of the pyrimidin-4-one ring are 85.1 (9) and 82.1 (1)°, respectively. The mean plane of the pyrimidine ring is twisted by 12.8 (8)° from that of the pyrimidin-4-one ring. The dihedral angles between the benzene ring and the mean planes of the pyrimidine and pyrimidin-4-one rings are 85.1 (9) and 82.1 (1)°, respectively.In the crystal, N–H⋯O, O—H⋯N and O—H⋯O hydrogen bonds involving both water mol­ecules are present; these link the mol­ecules into a two-dimensional network parallel to (010). In addition, weak C—H⋯π and π–π [centroid–centroid distance = 3.6183 (8) Å] inter­actions occur.
doi:10.1107/S1600536813028900
PMCID: PMC3884357  PMID: 24454133
14.  4-Methyl-N-(4-nitro­benzyl­idene)piperazin-1-amine 
In the title compound, C12H16N4O2, the piperazine ring is in a slightly distorted chair conformation. In the mol­ecule, the mean plane of the nitro group is twisted by 8.0 (3)° from that of the benzene ring. Also, the mean plane of the 2-nitro­benzyl ring is twisted slightly from that of the piperazine ring, with an N—N=C—C torsion angle of −176.24 (11)°. In the crystal, pairs of weak C—H⋯O inter­actions link the mol­ecules into dimers approximately along [010].
doi:10.1107/S1600536813028493
PMCID: PMC3884341  PMID: 24454117
15.  Bis{4-[(1,3-benzodioxol-5-yl)meth­yl]piperazin-1-yl}methane 
In the title compound, C25H32N4O4, both piperazine rings adopt a chair conformation. One of dioxolane ring systems is essentially planar [dihedral angle = 0.9 (2)°] while the other adopts a slightly disordered envelope conformation, the mean plane of the dioxolane ring being twisted by 3.6 (2)° from that of the benzene ring. The dihedral angle between the benzene rings is 69.9 (5)°. No classical hydrogen bonds were observed.
doi:10.1107/S1600536813028109
PMCID: PMC3884327  PMID: 24454103
16.  Methyl 2-[4-(tri­fluoro­meth­yl)phenyl­sulfan­yl]benzoate 
In the title compound, C15H13F3O2S, the dihedral angle between the benzene rings is 79.5 (1)°. The ester group is twisted by 7.6 (1)° from the mean plane of the adjacent benzene ring. Disorder was modeled over two sites for one F atom of the tri­fluoro­methyl group with an occupancy ratio of 0.54 (6):0.46 (6). In the crystal, mol­ecules are linked via weak C—H⋯O hydrogen bonds, forming two-dimensional networks lying parallel to (101). The networks are linked via C—H⋯π inter­actions, leading to the formation of a three-dimensional supra­molecular structure.
doi:10.1107/S1600536813028146
PMCID: PMC3884328  PMID: 24454104
17.  1-[4-(4-Hy­droxy­phen­yl)piperazin-1-yl]ethanone 
In the title compound, C12H16N2O2, the piperazine ring has a chair conformation. The dihedral angle between the mean planes of the benzene ring and the acetyl group is 48.7 (1)°. In the crystal, mol­ecules are linked via O—H⋯O hydrogen bonds, forming chains propagating along [010].
doi:10.1107/S1600536813028031
PMCID: PMC3884329  PMID: 24454105
18.  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
19.  3-(1H-Imidazol-1-yl)propanaminium picrate 
In the title salt [systematic name: 3-(1H-imidazol-1-yl)propanaminium 2,4,6-tri­nitro­phenolate], C6H12N3 +·C6H2N3O7 −, there are five independent cation–anion pairs (A, B, C, D, E) in the asymmetric unit. In the cation, the ammonium group is protonated with the amino­propyl group nearly at right angles to the mean plane of the imidazole ring showing C—N—C—C torsion angles ranging from 79.6 (2) to 99.79 (19)° in the five cations. The nitro groups in the anion are twisted from the benzene mean plane with maximum dihedral angles subtended by nitro substituents ortho to the phenolate O atom of 26.0 (2) and 37.3 (7) (A), 28.9 (5) and 35.3 (1) (B), 34.7 (7) and 36.9 (7) (C), 14.7 (4) and 36.9 (2) (D) and 33.1 (1) and 35.4 (3)° (E). In contrast, the nitro groups in the para positions lie much closer to the aromatic ring plane, subtending dihedral angles of 1.8 (3) (A), 3.5 (3) (B), 6.03 (C), 2.1 (3) (D) and 7.7 (1)° (E). Disorder is observed for one O atom of an ortho nitro group in anion D with an occupancy ratio of 0.53 (5):0.47 (5). In the crystal, N—H⋯O cation–anion and N—H⋯N cation–cation hydrogen bonds are observed, linking the ions into chains along [010]. In addition, weak C—H⋯O cation–anion inter­actions occur.
doi:10.1107/S1600536813025646
PMCID: PMC3790432  PMID: 24098251
20.  Desvenlafaxinium chloranilate ethyl acetate solvate 
In the cation of the title compound, C16H26NO2 +·C6HCl2O4 −·C4H8O2, the 1-hy­droxy-cyclo­hexyl ring adopts a slightly distorted chair conformation. The dihedral angle between the mean planes of the 1-hy­droxy­cyclo­hexyl and 4-hy­droxy­phenyl rings is 84.0 (8)°. In the anion, the hydroxyl H atom is twisted slightly out of the ring plane with a C—C—O—H torsion angle of −171.9°. Disorder was modeled for the methyl group of the acetate group in the solvate with an occupancy ratio of 0.583 (15): 0.417 (15). In the crystal, O—H⋯O hydrogen bonds are observed between cations and between cations and anions, while bifuricated N—H⋯(O,O) cation–anion hydrogen bonds are also present, forming chains along [010] and [100]. In addition weak cation–anion and cation–solvate C—H⋯O inter­actions occur.
doi:10.1107/S1600536813025312
PMCID: PMC3790419  PMID: 24098238
21.  {2-[1-(2-Meth­oxy-6-oxidophenyl-κO 6)ethyl­idene]-N-methyl­hydrazinecarbo­thio­amidato-κ2 N 2,S}(tri­phenyl­phosphane-κP)palladium(II) ethanol monosolvate 
In the title compound, [Pd(C11H13N3O2S)(C18H15P)]·C2H5OH, the PdII atom is tetra­coordinated in a slightly distorted square-planar environment by three donor atoms (NOS) from a thio­semicarbazonate ligand, forming five- and six-membered chelate rings, and a P atom from a neutral tri­phenyl­phosphane group. The five-membered ring adopts a distorted envelope conformation with PdII as the flap atom, while the six-membered ring forms a slightly twisted screw-boat conformation. A slightly distorted screw-boat form of a meth­oxy­phenyl group is fused to the six-membered ring. Weak C—H⋯O inter­actions form dimers in the asymmetric unit and along [001] which help to stabilize the crystal packing.
doi:10.1107/S1600536813023040
PMCID: PMC3790343  PMID: 24098165
22.  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
23.  3-Amino-1H-pyrazol-2-ium tri­fluoro­acetate 
The asymmetric unit of the title salt, C3H6N3 +·C2F3O2 −, contains two independent 3-amino­pyrazolium cations and two independent tri­fluoro­acetate anions. The F atoms of both anions were refined as disordered over two sets of sites, with common occupancy ratios of 0.639 (12):0.361 (12). In the crystal, the cations and anions are linked via N—H⋯O hydrogen bonds, forming chains along [100] and [010].
doi:10.1107/S1600536813022204
PMCID: PMC3884487  PMID: 24427058
24.  Bruceolline J: 2-hy­droxy-3,3-dimethyl-2,3-di­hydro­cyclo­penta­[b]indol-1(4H)-one 
The 12-membered cyclo­penta­[b]indole ring system in the title compound, C13H13NO2, deviates only slightly from planarity (r.m.s. deviation = 0.051 Å). In the crystal, N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into sheets parallel to (100). The five-membered cyclopentanone ring is in slightly distorted envelope conformation with the C atom bearing the hydroxy substituent as the flap.
doi:10.1107/S1600536813020527
PMCID: PMC3793830  PMID: 24109417
25.  Flunarizinium hydrogen maleate 
In the cation of the title salt {systematic name: 4-[bis­(4-fluoro­phen­yl)meth­yl]-1-[(2E)-3-phenyl­prop-2-en-1-yl]piperazin-1-ium hydrogen maleate}, C26H27F2N2 +·C4H3O4 −, the protonated piperazine ring is in a chair conformation. The dihedral angle between the 4-fluoro­phenyl rings is 68.2 (2)°. An intra­molecular O—H⋯O hydrogen bond occurs in the anion. In the crystal, N—H⋯O, C—H⋯O and C—H⋯F inter­actions are observed, which link the ions into [001] chains.
doi:10.1107/S1600536813020291
PMCID: PMC3793824  PMID: 24109411

Results 1-25 (203)