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1.  (E)-3-Methyl-4-[(2-oxidoquinolin-1-ium-3-yl)methyl­eneamino]-1H-1,2,4-triazole-5(4H)-thione N,N-dimethyl­formamide solvate 
The title 1,2,4-triazole compound, C13H11N5OS·C3H7NO, crystallizes as a 1:1 dimethyl­formamide (DMF) solvate. The main mol­ecule exists in a trans configuration with respect to the acyclic C=N bond. An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. In the synthesis, a proton is transferred from the O atom of a hydr­oxy group to the quinoline group N atom. The essentially planar triazole ring and quinoline ring system [maximum deviations of 0.001 (2) and 0.013 (2) Å, respectively] form a dihedral angle of 5.86 (9)°. In the crystal structure, mol­ecules of (E)-4-[(2-hydroxy-3-­quinolyl)methyl­eneamino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione are linked into R 2 2(8) centrosymmteric dimers via N—H⋯O hydrogen bonds. These dimers are further linked into an extended three-dimensional structure by the DMF solvent mol­ecules via inter­molecular N—H⋯O and C—H⋯O hydrogen bonds. The crystal structure is consolidated by two different inter­molecular π–π inter­actions [centroid–centroid distances = 3.6593 (12) and 3.6892 (12) Å].
doi:10.1107/S1600536809050090
PMCID: PMC2972175  PMID: 21578940
2.  5-Bromo-2-[5-(4-nitro­phen­yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]pyrimidine 
In the title pyrazoline compound, C19H14BrN5O2, the essentially planar pyrazoline and pyrimidine rings [maximum deviations = 0.013 (1) and 0.009 (1) Å, respectively] are inclined slightly to one another, making a dihedral angle of 10.81 (10)°. The nitro­benzene unit is almost perpendicular to the attached pyrazoline ring, as indicated by the dihedral angle of 84.61 (8)°. In the crystal structure, inter­molecular C—H⋯N contacts link the mol­ecules into dimers in an anti­parallel manner. These dimers are further linked into one-dimensional chains along the b axis via C—H⋯O contacts. The crystal structure is consolidated by three different inter­molecular π–π inter­actions [range of centroid–centroid distances = 3.5160 (11)–3.6912 (11) Å].
doi:10.1107/S1600536809048600
PMCID: PMC2972095  PMID: 21578856
3.  (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].
doi:10.1107/S1600536809047758
PMCID: PMC2972131  PMID: 21578827
4.  (4-Methyl­phen­yl)[3-(5-nitro-2-fur­yl)-1-phenyl-1H-pyrazol-4-yl]methanone 
In the title pyrazole compound, C21H15N3O4, an intra­molecular C—H⋯O hydrogen bond generates an S(7) ring motif. The essentially planar furan and pyrazole rings [maximum atomic deviations of 0.011 (2) and 0.006 (2) Å, respectively] make a dihedral angle of 9.21 (11)°. The nitro group is approximately coplanar with the attached furan ring, as indicated by the dihedral angle of 4.5 (2)°. In the crystal structure, inter­molecular C—H⋯O inter­actions form bifurcated hydrogen bonds, generating R 1 2(7) ring motifs. These hydrogen bonds link the mol­ecules into infinite chains along the a axis. The crystal structure is further stabilized by weak inter­molecular π–π inter­actions [centroid–centroid distance = 3.4118 (10) Å].
doi:10.1107/S1600536809047217
PMCID: PMC2972143  PMID: 21578818
5.  4,5-Dichloro-2-methyl­pyridazin-3(2H)-one 
The asymmetric unit of the title compound, C5H4Cl2N2O, contains one half-mol­ecule: all the non-H atoms lie on a crystallographic mirror plane. In the crystal structure, mol­ecules are linked into chains along the c axis by weak inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536809046947
PMCID: PMC2971970  PMID: 21578787
6.  Bis(2,3-diamino­pyridinium) phthalate dihydrate 
The complete anion of the title hydrated mol­ecular salt, 2C5H8N3 +·C8H4O4 −·2H2O, is generated by a crystallographic twofold axis. In the crystal, the cations, anions and water mol­ecules are connected by N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, forming a three-dimensional network. The crystal structure also features C—H⋯π inter­actions.
doi:10.1107/S1600536811055838
PMCID: PMC3275077  PMID: 22347022
7.  2,3-Diamino­pyridinium sorbate–sorbic acid (1/1) 
In the title mol­ecular salt–adduct, C5H8N3 +·C6H7O2 −·C6H8O2, the 2,3-diamino­pyridinium cation is essentially planar, with a maximum deviation of 0.013 (2) Å, and is protanated at its pyridine N atom. The sorbate anion and sorbic acid mol­ecules exist in extended conformations. In the crystal, the protonated N atom and one of the two amino-group H atoms are hydrogen bonded to the sorbate anion through a pair of N—H⋯O hydrogen bonds, forming an R 1 2(6) ring motif. The carboxyl groups of the sorbic acid mol­ecules and the carboxyl­ate groups of the sorbate anions are connected via O—H⋯O hydrogen bonds. Furthermore, the ion pairs and neutral mol­ecules are connected via inter­molecular N—H⋯O hydrogen bonds, forming sheets lying parallel to (100).
doi:10.1107/S1600536811053025
PMCID: PMC3254524  PMID: 22259470
8.  2,3-Diamino­pyridinium 3-chloro­benzo­ate–3-chloro­benzoic acid (1/1) 
The asymmetric unit of the title compound, C5H8N3 +·C7H4ClO2 −·C7H5ClO2, contains an ion pair and a 3-chloro­benzoic acid mol­ecule. In the cation, the pyridine N atom is protonated. In the crystal, the components are connected via N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, thereby forming sheets lying parallel to (100).
doi:10.1107/S1600536811050422
PMCID: PMC3239122  PMID: 22199970
9.  2,3-Diamino­pyridinium 2-hy­droxy­benzoate 
In the title mol­ecular salt, C5H8N3 +·C7H5O3 −, the 2,3-diamino­pyridinium cation is essentially planar, with a maximum deviation of 0.006 (2) Å. In the crystal, adjacent cations and anions are linked by pairs of N—H⋯O hydrogen bonds, generating R 2 2(8) loops. These dimers are linked by further N—H⋯O hydrogen bonds and C—H⋯O inter­actions to form sheets lying parallel to (001). A typical intra­molecular O—H⋯O hydrogen bond is also observed in the salicylate (2-hy­droxy­benzoate) anion, which generates an S(6) ring. The crystal structure also features π–π stacking inter­actions between the pyridinium rings of the cations, with a centroid–centroid distance of 3.5896 (15) Å.
doi:10.1107/S1600536811044461
PMCID: PMC3247505  PMID: 22220123
10.  2,3-Diamino­pyridinium 3-carb­oxy-4-hy­droxy­benzene­sulfonate monohydrate 
In the title hydrated mol­ecular salt, C5H8N3 +·C7H5O6S−·H2O, the ion pairs and water mol­ecules are connected by N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, thereby forming a three-dimensional network. There is an intra­molecular O—H⋯O hydrogen bond in the 3-carb­oxy-4-hy­droxy­benzene­sulfonate anion, which generates an S(6) ring motif.
doi:10.1107/S160053681104445X
PMCID: PMC3247506  PMID: 22220124
11.  2,3-Diamino­pyridinium 4-carb­oxy­butano­ate 
In the title mol­ecular salt, C5H8N3 +·C5H7O4 −, the 2,3-diamino­pyridine mol­ecule is protonated at the pyridine N atom. The cation is essentially planar, with a maximum deviation of 0.015 (2) Å, and the anion adopts an extended conformation. In the crystal, the hydrogen glutarate (4-carb­oxy­butano­ate) anions are self-assembled through O—H⋯O hydrogen bonds, forming chains. The cations are connected to the anion chains via N—H⋯O hydrogen bonds, forming a three-dimensional network. The crystal structure also features aromatic π–π inter­actions between the pyridinium cations, with a centroid–centroid distance of 3.4464 (10) Å.
doi:10.1107/S1600536811044473
PMCID: PMC3247507  PMID: 22220125
12.  Adeninium perchlorate 
In the title salt (systematic name: 6-amino-9H-purin-1-ium perchlorate), C5H6N5 +·ClO4 −, the adeninium cation is essentially planar, with a maximum deviation of 0.038 (1) Å. The whole of the perchlorate anion is disordered over two sets of sites with an occupancy ratio of 0.589 (13):0.411 (13). In the crystal, the adeninium cations are linked by pairs of N—H⋯N hydrogen bond into inversion dimers. The dimers and the anions are further inter­connected into a three-dimensional supra­molecular structure via inter­molecular N—H⋯O, C—H⋯O and C—H⋯N hydrogen bonds.
doi:10.1107/S1600536811001528
PMCID: PMC3051488  PMID: 21523095
13.  Bis(2,1,3-benzoselenadiazole-κN)dibromidocopper(II) 
In the title complex, [CuBr2(C6H4N2Se)2], the CuII ion is tetra­coordinated by two bromide anions and two N atoms in a distorted square-planar geometry. The two essentially planar 2,1,3-benzoselenadiazole ligands [maximum deviations = 0.012 (2) and 0.030 (2) Å] are approximately coplanar [dihedral angle = 6.14 (6)°]. In the crystal, short inter­molecular Se⋯Br, Se⋯N and N⋯N inter­actions are observed. These short inter­actions and inter­molecular C—H⋯Br hydrogen bonds link the complex mol­ecules into two-dimensional arrays parallel to the ac plane.
doi:10.1107/S160053681005422X
PMCID: PMC3051764  PMID: 21522854
14.  (Z)-1,2-Dichloro-1,2-bis­(3-chloro­quinoxalin-2-yl)ethene 
The title compound, C18H8Cl4N4, exists in a cis configuration with respect to the bridging C=C bond. The two essentially planar quinoxaline ring systems [maximum deviations = 0.012 (1) and 0.022 (1) Å] are inclined at an angle of 59.84 (3). In the crystal, adjacent mol­ecules are linked into chains propagating along [001] via inter­molecular C—H⋯N hydrogen bonds. Weak inter­molecular π–π [centroid–centroid distance = 3.6029 (7)°] and C—H⋯π inter­actions are also observed.
doi:10.1107/S1600536810054322
PMCID: PMC3051480  PMID: 21522982
15.  N-(2-Oxo-2-phenyl­acet­yl)benzamide 
In the title compound, C15H11NO3, the two essentially planar benzaldehyde groups [maximum deviations = 0.0487 (12) and 0.0205 (10) Å] are inclined at a dihedral angle of 72.64 (6)° with respect to each other. The bridging C—C—N—C torsion angle is 22.58 (18)°. In the crystal, inter­molecular bifurcated acceptor N—H⋯O and C—H⋯O hydrogen bonds link inversion-related mol­ecules into dimers incorporating R 1 2(7) and R 2 2(8) ring motifs. The crystal structure is further stabilized by weak inter­molecular C—H⋯π inter­actions.
doi:10.1107/S160053681005258X
PMCID: PMC3050373  PMID: 21522698
16.  16-[(E)-4-Bromo­benzyl­idene]-13-(4-bromo­phen­yl)-2-hy­droxy-11-methyl-1,11-diaza­penta­cyclo­[12.3.1.02,10.03,8.010,14]octa­deca-3(8),4,6-triene-9,15-dione 
In the title pyrrolidine compound, C30H24Br2N2O3, the two fused pyrrolidine rings adopt envelope and twisted conformations, whereas the piperidine ring adopts an envelope conformation. The essentially planar 2,3-dihydro­indanone unit [maximum deviation = −0.0163 (19) Å] is inclined at inter­planar angles of 14.29 (9) and 61.07 (9)° to the two benzene rings. In the crystal, adjacent mol­ecules are linked into dimers by inter­molecular O—H⋯N and C—H⋯O hydrogen bonds. Short inter­molecular Br⋯Br inter­actions [3.5140 (6) Å] further inter­connect these dimers into double dimeric columns along the b axis.
doi:10.1107/S1600536810051585
PMCID: PMC3050270  PMID: 21522647
17.  6-Meth­oxy-4-methyl-2H-chromen-2-one 
The whole mol­ecule of the title coumarin derivative, C11H10O3, is approximately planar, with a maximum deviation of 0.116 (3) Å from the least-squares plane defined by all non-H atoms. In the crystal, adjacent mol­ecules are linked into chains along [011] via inter­molecular C—H⋯O hydrogen bonds.
doi:10.1107/S1600536810051652
PMCID: PMC3050409  PMID: 21522646
18.  Octa­butyl­bis­(μ2-2-chloro-5-nitro­benzoato)bis­(2-chloro-5-nitro­benzoato)di-μ3-oxido-tetra­tin(IV) 
The title complex, [Sn4(C4H9)8(C7H3ClNO4)4O2], is a cluster formed by a crystallographic inversion center around the central Sn2O2 ring. Both of the two independent Sn atoms are five-coordinated, with distorted trigonal–bipyramidal SnC2O3 geometries. One Sn atom is coordinated by two butyl groups, one O atom of the benzoate anion and two bridging O atoms, whereas the other Sn atom is coordinated by two butyl groups, two O atoms of the benzoate anions and a bridging O atom. The O atoms of the bridging benzoate anion are disordered over two sites with an occupancy ratio of 0.862 (12):0.138 (12). One of the butyl groups coordinated to the Sn2O2 ring is disordered over two sites with an occupancy ratio of 0.780 (8):0.220 (8), whereas both of the two butyl groups coordinated to the other Sn atom are disordered over two sites with occupancy ratios of 0.788 (5):0.212 (5) and 0.827 (10):0.173 (10). All the butyl groups are equatorial with respect to the SnO3 trigonal plane. In the crystal, complex mol­ecules are stacked down [010] with weak inter­molecular C—H⋯π inter­actions stabilizing the crystal structure.
doi:10.1107/S1600536810049317
PMCID: PMC3011528  PMID: 21589351
19.  3-(p-Anis­yl)sydnone 
In the title sydnone compound [systematic name: 3-(4-meth­oxy­phen­yl)-1,2,3-oxadiazol-3-ium-5-olate], C9H8N2O3, the essentially planar oxadiazole ring [maximum deviation = 0.005 (1) Å] is inclined at a dihedral angle of 30.32 (8)° with respect to the benzene ring. In the crystal, adjacent mol­ecules are inter­connected by inter­molecular C—H⋯O hydrogen bonds into sheets lying parallel to (100). Weak inter­molecular π–π inter­actions [centroid–centroid distance = 3.5812 (8) Å] further stabilize the crystal packing.
doi:10.1107/S1600536810047422
PMCID: PMC3011535  PMID: 21589537
20.  N-(4-Cyano­phen­yl)-2,6-difluoro­benzamide 
In the title compound, C14H8F2N2O, the amide plane is inclined at dihedral angles of 28.12 (12) and 32.89 (12)° with respect to the two benzene rings; the dihedral angle between the two rings is 5.58 (5)°. In the crystal, inter­molecular N—H⋯O and C—H⋯F hydrogen bonds link adjacent mol­ecules into a double-chain structure along the b axis.
doi:10.1107/S1600536810046507
PMCID: PMC3011460  PMID: 21589486
21.  3-Acetyl-4-hy­droxy-6,7-dimethyl-2H-chromen-2-one 
In the title coumarin derivative, C13H12O4, the 2H-chromene ring system is essentially planar [maximum deviation = 0.047 (1) Å]. An intra­molecular hydrogen bond is observed between the hy­droxy and the ketonic O atoms. In the crystal, pairs of inter­molecular C—H⋯O hydrogen bonds link inversion-related mol­ecules into dimers. Additional inter­molecular C—H⋯O hydrogen bonds further inter­connect these dimers into two-dimensional arrays incorporating R 2 2(9) ring motifs.
doi:10.1107/S1600536810045010
PMCID: PMC3011552  PMID: 21589432
22.  2,5-Bis(4-meth­oxy­phen­yl)-1,3,4-oxadiazole 
In the title compound, C16H14N2O3, the essentially planar 1,3,4-oxadiazole ring [maximum deviation = 0.0021 (11) Å] is inclined at dihedral angles of 8.06 (6) and 11.21 (6)° with respect to the two benzene rings; the dihedral angle between the latter rings is 11.66 (5)°. In the crystal, short inter­molecular C⋯O inter­actions [2.9968 (15) Å] connect adjacent mol­ecules into chains propagating in [203]. The crystal structure is further stabilized by weak inter­molecular C—H⋯π inter­actions.
doi:10.1107/S1600536810044405
PMCID: PMC3011497  PMID: 21589381
23.  (E)-N′-(2,3,4-Trihy­droxy­benzyl­idene)­isonicotinohydrazide dihydrate 
In the title isoniazid derivative, C13H11N3O4·2H2O, the Schiff base mol­ecule exists in an E configuration with respect to the acyclic C=N bond. An intra­molecular O—H⋯N hydrogen bond forms a six-membered ring, producing an S(6) ring motif. The essentially planar pyridine ring [maximum deviation = 0.0119 (8) Å] is inclined at a dihedral angle of 7.30 (4)° with respect to the benzene ring. In the crystal, inter­molecular O—H⋯N, O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into two-dimensional arrays lying parallel to the (10) plane. These arrays are further inter­connected into a three-dimensional extended network via O—H⋯O and C—H⋯O hydrogen bonds. A weak inter­molecular π–π inter­action [centroid-to-centroid distance = 3.5627 (5) Å] is also observed.
doi:10.1107/S1600536810043965
PMCID: PMC3009032  PMID: 21589176
24.  Bis(μ2-4-amino-3-nitro­benzoato)bis­(4-amino-3-nitro­benzoato)octa­butyldi-μ3-oxido-tetra­tin(IV) 
The tetranuclear molecules of the title compound, [Sn4(C4H9)8(C7H5N2O4)4O2], reside on a crystallographic inversion center. Both the two independent Sn atoms are five-coordinate, with distorted trigonal–bipyramidal geometries. One Sn atom is coordinated by two O atoms of the carboxyl­ate anions, one bridging O atom and two butyl groups and the other Sn atom is coordinated by an O atom of the carboxyl­ate anion, two bridging O atoms and two butyl groups. All the butyl groups are equatorial with respect to the SnO3 trigonal plane. The mol­ecular structure is stabilized by intra­molecular N—H⋯O hydrogen bonds. In the crystal, pairs of inter­molecular bifurcated acceptor N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into chains along [10]. Weak inter­molecular C—H⋯π and π–π inter­actions [centroid–centroid distance = 3.713 (2) Å] are also observed.
doi:10.1107/S1600536810040146
PMCID: PMC3009280  PMID: 21588838
25.  N-(6-Bromo­meth­yl-2-pyrid­yl)acetamide 
The title acetamide compound, C8H9BrN2O, crystallizes with three crystallographically independent mol­ecules (A, B and C) in the asymmetric unit. In mol­ecule A, the mean plane through the acetamide unit is inclined at a dihedral angle of 4.40 (11)° with respect to the pyridine ring [10.31 (12) and 2.27 (11)°, respectively, for mol­ecules B and C]. In the crystal structure, mol­ecules are inter­connected into sheets parallel to the ac plane by N—H⋯O, C—H⋯Br, C—H⋯O and C—H⋯N hydrogen bonds. The structure is further stabilized by weak inter­molecular C—H⋯π inter­actions.
doi:10.1107/S1600536810035026
PMCID: PMC2983235  PMID: 21587497

Results 1-25 (83)