PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (88)
 

Clipboard (0)
None

Select a Filter Below

Journals
Authors
more »
Year of Publication
Document Types
1.  2,6-Di­amino-4-chloro­pyrimidinium 4-carb­oxy­butano­ate 
In the title mol­ecular salt, C4H6ClN4 +·C5H7O4 −, the cation is essentially planar, with a maximum deviation of 0.037 (1) Å for all non-H atoms. The anions are self-assembled through O—H⋯O hydrogen bonds, forming a supra­molecular zigzag chain with graph-set notation C(8). In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms of the anion via a pair of N—H⋯O hydrogen bonds with an R 2 2(8) ring motif. This motif further self-organizes through N—H⋯O and O—H⋯O hydrogen bonds, generating an array of six hydrogen bonds, the rings having graph-set notation R 3 2(8), R 2 2(8), R 4 2(8), R 2 2(8) and R 3 2(8). In addition, another type of R 2 2(8) motif is formed by inversion-related pyrimidinium cations via N—H⋯N hydrogen bonds, forming a two-dimensional network parallel to (101).
doi:10.1107/S1600536814015220
PMCID: PMC4158549  PMID: 25249908
crystal structure
2.  2,6-Di­amino-4-(4-chloro­phen­yl)-1-methyl-1,4-di­hydro­pyridine-3,5-dicarbo­nitrile 
In the title compound, C14H12ClN5, the di­hydro­pyridine ring adopts a shallow boat conformation. The dihedral angle between the plane of this ring and that of the chloro­benzene ring is 69.15 (15)°. In the crystal, mol­ecules are linked by N—H⋯N and N—H⋯Cl hydrogen bonds, generating (001) sheets.
doi:10.1107/S1600536814014354
PMCID: PMC4120602  PMID: 25161592
crystal structure
3.  9-Amino­acridin-10-ium 4-amino­benzo­ate dihydrate 
The asymmetric unit of the title hydrated salt, C13H11N2 +·C7H6NO2 −·2H2O, consists of two independent 9-amino­acridinium cations, two 4-amino­benzoate anions and four water mol­ecules. Both 9-amino­acridinium cations are essentially planar, with maximum deviations of 0.034 (1) and 0.025 (2) Å, and are protonated at the pyridine N atoms. The 4-amino­benzoate anions are approximately planar, with dihedral angles of 9.16 (19) and 5.4 (2)° between the benzene ring and the carboxyl­ate group. In the crystal, the two independent anions are connected by N—H⋯O hydrogen bonds, forming a layer parallel to (100). The layers are connected through the cations by N—H⋯N and N—H⋯O hydrogen bonds. The water mol­ecules, which form O—H⋯O hydrogen-bonded chains along the b-axis direction, connect the anions and the cations by O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. The crystal structure also features π–π inter­actions [centroid–centroid distances = 3.6343 (9)–3.8366 (10) Å] and a C—H⋯π inter­action.
doi:10.1107/S160053681401023X
PMCID: PMC4051093  PMID: 24940241
4.  2,2-Diphenyl-N-{[2-(tri­fluoro­meth­yl)phen­yl]carbamo­thio­yl}acetamide 
The title mol­ecule, C22H17F3N2OS, adopts a trans–cis conformation with respect to the positions of the carbonyl and tri­fluoro­methyl­benzene groups against the thio­carbonyl group across the C—N bonds. The mol­ecular structure is stabilized by an intra­molecular N—H⋯O hydrogen bond with an S(6) ring motif. The tri­fluoro­methyl-substituted benzene ring forms dihedral angles of 66.05 (9) and 47.19 (9)° with the terminal phenyl rings and is twisted from the O=C—N—(C=S)—N carbonyl­thio­urea plane [maximum deviation = 0.0535 (12) Å], making a dihedral angle of 63.59 (8)°. In the crystal, N—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into a layer parallel to the bc plane. A C—H⋯π inter­action is also observed.
doi:10.1107/S1600536813018680
PMCID: PMC3793754  PMID: 24109341
5.  2-Amino-5-methyl­pyridinium 3-hy­droxy­pyridine-2-carboxyl­ate 
In the 3-hy­droxy­picolinate anion of the title salt, C6H9N2 +·C6H4NO3 −, an intra­molecular O—H⋯O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar, with a dihedral angle of 9.55 (9)° between the pyridine ring and the carboxyl­ate group. In the crystal, the cations and anions are linked via N—H⋯O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R 2 2(8) and R 4 2(8) ring motifs. The crystal structure also features N—H⋯N and weak C—H⋯π inter­actions.
doi:10.1107/S1600536813016322
PMCID: PMC3770389  PMID: 24046674
6.  2-Amino-4-methyl­pyridinium 3-hy­droxy­benzoate 
In the title salt, C6H9N2 +·C7H5O3 −, the anion is essentially planar, with a dihedral angle of 2.72 (17)° between the benzene ring and the carboxyl­ate group. In the crystal, the anions are connected by O—H⋯O hydrogen bonds, forming a 41 helical chain along the c axis. The protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms of the anion via a pair of N—H⋯O hydrogen bonds with an R 2 2(8) ring motif. The ion pairs are further connected via another N—H⋯O hydrogen bond, resulting in a three-dimensional network.
doi:10.1107/S1600536813016310
PMCID: PMC3770390  PMID: 24046675
7.  N-[(3-Ethyl­phen­yl)carbamo­thio­yl]-2,2-di­phenyl­acetamide 
In the title mol­ecule, C23H22N2OS, the di­phenyl­acetyl and ethyl­benzene groups adopt a trans–cis conformation, respectively, with respect to the S atom across the (S=)C—N bonds. This conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond and a weak C—H⋯S hydrogen bond. The ethyl-substituted benzene ring forms dihedral angles of 87.53 (15) and 73.94 (15)° with the phenyl rings. In the crystal, N—H⋯O hydrogen bonds link mol­ecules into chains along [100]. A weak C—H⋯π inter­action is also observed.
doi:10.1107/S1600536813014268
PMCID: PMC3772456  PMID: 24046599
8.  N-[(2,6-Di­ethyl­phen­yl)carbamo­thio­yl]-2,2-di­phenyl­acetamide 
In the title compound, C25H26N2OS, the diethyl-substituted benzene ring forms dihedral angles of 67.38 (9) and 55.32 (9)° with the terminal benzene rings. The mol­ecule adopts a trans–cis conformation with respect to the orientations of the di­phenyl­methane and 1,3-di­ethyl­benzene groups with respect to the S atom across the C—N bonds. This conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, pairs of N—H⋯S hydrogen bonds link the mol­ecules into inversion dimers, forming R 2 2(6) loops. The dimer linkage is reinforced by a pair of C—H⋯S hydrogen bonds, which generate R 2 2(8) loops. Weak C—H⋯π and π–π [centroid–centroid seperation = 3.8821 (10) Å] inter­actions also occur in the crystal structure.
doi:10.1107/S1600536813013354
PMCID: PMC3685105  PMID: 23795124
9.  6-(4-Methyl­phen­yl)-1,3,5-triazine-2,4-di­amine–4-methyl­benzoic acid (1/1) 
The 4-methyl­benzoic acid mol­ecule of the title adduct, C10H11N5·C8H8O2, is approximately planar with a dihedral angle of 6.3 (2)° between the carb­oxy­lic acid group and the benzene ring. In the triazine mol­ecule, the plane of the triazine ring makes a dihedral angle of 29.2 (2)° with that of the adjacent benzene ring. In the crystal, the acid and base mol­ecules are linked via N—H⋯O and O—H⋯N hydrogen bonds with an R 2 2(8) motif, and the acid–base pairs are further connected via N—H⋯N hydrogen bonds with R 2 2(8) motifs, forming a supra­molecular ribbon along [101]. Between the tapes, a weak C—H⋯π inter­action is observed.
doi:10.1107/S1600536813013895
PMCID: PMC3685107  PMID: 23795126
10.  2-Amino-5-bromo­pyridinium 5-chloro-2-hy­droxy­benzoate 
In the 5-chloro­salicylate anion of the title salt, C5H6BrN2 +·C7H4ClO3 −, an intra­molecular O—H⋯O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar with a dihedral angle of 1.3 (5)° between the benzene ring and the carboxyl­ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms via a pair of N—H⋯O hydrogen bonds, forming an R 2 2(8) ring motif. The crystal structure also features N—H⋯O and weak C—H⋯O inter­actions, resulting in a layer parallel to the (10-1) plane.
doi:10.1107/S160053681300665X
PMCID: PMC3629591  PMID: 23634078
11.  5-Amino-6-methyl­quinolin-1-ium 3-carb­oxy­propano­ate 
The asymmetric unit of the title salt, C10H11N2 +·C4H5O4 −, consists of two independent 5-amino-6-methyl­quinolin-1-ium cations and two 3-carb­oxy­propano­ate anions. Both cations are protonated at the pyridine N atoms and are essentially planar, with maximum deviations of 0.026 (3) and 0.016 (2) Å. In the crystal, the cations and anions are linked via N—H⋯O and O—H⋯O hydrogen bonds, forming a layer parallel to the ab plane. In the layer, weak C—H⋯O hydrogen bonds and π–π stacking inter­actions, with centroid-to-centroid distances of 3.7283 (15) and 3.8467 (15) Å, are observed. The crystal structure also features weak C—H⋯O hydrogen bonds between the layers.
doi:10.1107/S1600536813006673
PMCID: PMC3629592  PMID: 23634079
12.  5-Amino-6-methyl­quinolin-1-ium hydrogen malonate–malonic acid (2/1) 
The asymmetric unit of the title compound, 2C10H11N2 +·2C3H3O4 −·C3H4O4, consists of one 5-amino-6-methyl­quinolin-1-ium cation, one hydrogen malonate (2-carb­oxy­acetate) anion and one-half mol­ecule of malonic acid which lies on a twofold rotation axis. The quinoline ring system is essentially planar, with a maximum deviation of 0.062 (2) Å for all non-H atoms. In the anion, an intra­molecular O—H⋯O hydrogen bond generates an S(6) ring. In the crystal, the components are linked via N—H⋯O and O—H⋯O hydrogen bonds into layers parallel to the ac plane. The crystal structure also features weak C—H⋯O hydrogen bonds and a π–π stacking inter­action with a centroid–centroid distance of 3.8189 (10) Å.
doi:10.1107/S1600536813002547
PMCID: PMC3588490  PMID: 23476518
13.  2-Amino-6-methyl­pyridinium 3-chloro­benzoate 
In the title salt, C6H9N2 +·C7H4ClO2 −, the 3-chloro­benzoate anion shows a whole-mol­ecule disorder over two positions with a refined occupancy ratio of 0.505 (4):0.495 (4). In the crystal, the cations and anions are linked via N—H⋯O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R 2 2(8) and R 4 2(8) ring motifs. The crystal structure also features a π–π stacking inter­action between the pyridinium rings with a centroid–centroid distance of 3.8339 (9) Å.
doi:10.1107/S1600536813002559
PMCID: PMC3588495  PMID: 23476517
14.  2-Amino-5-methyl­pyridinium 4-chloro­benzoate 
The 4-chloro­benzoate anion of the title salt, C6H9N2 +·C7H4ClO2 −, is nearly planar with a dihedral angle of 5.14 (16)° between the benzene ring and the carboxyl­ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms of the anion via a pair of N—H⋯O hydrogen bonds with an R 2 2(8) ring motif. The ion pairs are further connected via N—H⋯O and weak C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure also features a π–π stacking inter­action between the pyridinium and benzene rings with a centroid–centroid distance of 3.7948 (9) Å.
doi:10.1107/S1600536812051021
PMCID: PMC3588320  PMID: 23476392
15.  2-Amino-5-methyl­pyridinium 2-hy­droxy-5-chloro­benzoate 
In the 5-chloro­salicylate anion of the title salt, C6H9N2 +·C7H4ClO3 −, an intra­molecular O—H⋯O hydrogen bond with an S(6) graph-set motif is observed and the dihedral angle between the benzene ring and the –CO2 group is 1.6 (6)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms via a pair of N—H⋯O hydrogen bonds, forming an R 2 2(8) ring motif. The crystal structure also features N—H⋯O and weak C—H⋯O inter­actions, resulting in a layer parallel to (10-1).
doi:10.1107/S160053681205101X
PMCID: PMC3588363  PMID: 23476391
16.  2,3-Diamino­pyridinium hydrogen malonate 
In the title mol­ecular salt, C5H8N3 +·C3H3O4 −, the cation is essentially planar, with a maximum deviation of 0.005 (1) Å for all non-H atoms. In the anion, an intra­molecular O—H⋯O hydrogen bond generates an S(6) ring. In the crystal, the cations and anions are connected via N—H⋯O hydrogen bonds and a weak C—H⋯O inter­action, forming layers parallel to the ab plane.
doi:10.1107/S1600536812050386
PMCID: PMC3588255  PMID: 23476473
17.  2-Amino-5-methyl­pyridinium 4-methyl­benzoate 
The 4-methyl­benzoate anion of the title salt, C6H9N2 +·C8H7O2 −, is nearly planar, with a dihedral angle of 6.26 (10)° between the benzene ring and the carboxyl­ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl­ate O atoms of the anion via a pair of N—H⋯O hydrogen bonds with an R 2 2(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 9.63 (4)° between the pyridinium and benzene rings. The ion pairs are further connected via N—H⋯O and weak C—H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane.
doi:10.1107/S1600536812050374
PMCID: PMC3588314  PMID: 23476474
18.  8-Hy­droxy-5,7-dimethyl­quinolin-1-ium chloride dihydrate 
In the title hydrated salt, C11H12NO+·Cl−·2H2O, the quinoline ring system is essentially planar, with a maximum deviation of 0.005 (1) Å for all non-H atoms. In the crystal, the three components are linked by O—H⋯O, N—H⋯O, O—H⋯Cl and weak C—H⋯O hydrogen bonds, forming a layer structure parallel to the ac plane. The crystal structure is further stabilized by π–π stacking inter­actions, with centroid–centroid distances of 3.5213 (6) and 3.7176 (6) Å.
doi:10.1107/S1600536812049495
PMCID: PMC3588230  PMID: 23476428
19.  8-Hy­droxy-5,7-dimethyl­quinolin-1-ium hydrogen sulfate 
The quinoline ring system of the title salt, C11H12NO+·HSO4 −, is essentially planar, with a maximum deviation of 0.054 (2) Å for all non H atoms. In the crystal, the cations and anions are linked via N—H⋯O, O—H⋯O and weak C—H⋯O hydrogen bonds, and are stacked respectively in columns along the a axis. π–π stacking inter­actions, with centroid–centroid distances of 3.5473 (12) and 3.6926 (12) Å, are also observed. The crystal studied was an inversion twin with refined components of 0.43 (7):0.57 (7).
doi:10.1107/S1600536812049483
PMCID: PMC3588270  PMID: 23476427
20.  4,6-Dimeth­oxy-2-(methyl­sulfan­yl)pyrimidine–4-hy­droxy­benzoic acid (1/1) 
The base mol­ecule of the title co-crystal, C7H10N2O2S·C7H6O3, is essentially planar, with a maximum deviation of 0.0806 (14) Å for all non-H atoms. The acid mol­ecule is also nearly planar, with a dihedral angle of 8.12 (14)° between the benzene ring and the carb­oxy group. In the crystal, the acid mol­ecules form an inversion dimer through a pair of O—H⋯O hydrogen bonds with an R 2 2(8) ring motif. The pyrimidine mol­ecules are linked on both sides of the dimer into a heterotetra­mer via O—H⋯N and C—H⋯O hydrogen bonds with R 2 2(8) ring motifs. The heterotetra­mers are further linked by weak C—H⋯O hydrogen bonds, forming a tape structure along [1-10].
doi:10.1107/S1600536812046338
PMCID: PMC3589001  PMID: 23476237
21.  2,6-Diamino-4-chloro­pyrimidine–benzoic acid (1/1) 
The benzoic acid mol­ecule of the title compound, C4H5ClN4·C7H6O2, is approximately planar, with a dihedral angle of 1.28 (9)° between the carb­oxy group and the benzene ring. In the crystal, two acid and two base mol­ecules are linked through N—H⋯O and O—H⋯N hydrogen bonds, forming a centrosymmetric 2 + 2 unit with R 2 2(8) and R 4 2(8) motifs. These units are further linked through a pair of N—H⋯N hydrogen bonds into a tape structure along [1-20]. The crystal structure also features weak π–π [centroid–centroid distance = 3.5984 (11) Å] and C—H⋯π inter­actions.
doi:10.1107/S160053681204768X
PMCID: PMC3589022  PMID: 23476258
22.  2,3-Diamino­pyridinium 4-meth­oxy­quinoline-2-carboxyl­ate 
In the 4-meth­oxy­quinoline-2-carboxyl­ate anion of the title salt, C5H8N3 +·C11H8NO3 −, the dihedral angle between the quinoline ring system and the carboxyl­ate group is 16.54 (15)°. In the crystal, the cations and anions are linked via N—H⋯O and N—H⋯N hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R 2 2(9) and R 4 2(8) ring motifs. These units are further connected via N—H⋯O hydrogen bonds into a layer parallel to the bc plane. The crystal structure is also stabilized by weak C—H⋯O hydrogen bonds and π–π inter­actions between pyridine rings [centroid–centroid distance = 3.5886 (8) Å] and between pyridine and benzene rings [centroid–centroid distance = 3.6328 (8) Å].
doi:10.1107/S1600536812047642
PMCID: PMC3589023  PMID: 23476259
23.  4-Chloro-6-meth­oxy­pyrimidin-2-amine–succinic acid (2/1) 
The asymmetric unit of the title compound, 2C5H6ClN3O·C4H6O4, consists of one 4-chloro-6-meth­oxy­pyrimidin-2-amine mol­ecule and one half-mol­ecule of succinic acid which lies about an inversion centre. In the crystal, the acid and base mol­ecules are linked through N—H⋯O and O—H⋯N hydrogen bonds, forming a tape along [1-10] in which R 2 2(8) and R 4 2(8) hydrogen-bond motifs are observed. The tapes are further inter­linked through a pair of C—H⋯O hydrogen bonds into a sheet parallel to (11-2).
doi:10.1107/S1600536812046156
PMCID: PMC3588944  PMID: 23476180
24.  4-Chloro-6-meth­oxy­pyrimidin-2-amine 
The title compound, C5H6ClN3O, is essentially planar with a maximum deviation of 0.0256 (11) Å for all non-H atoms. In the crystal, adjacent mol­ecules are linked by a pair of N—H⋯N hydrogen bonds, forming an inversion dimer with an R 2 2(8) ring motif. The dimers are further linked via N—H⋯O hydrogen bonds into an undulating sheet structure parallel to the bc plane.
doi:10.1107/S160053681204528X
PMCID: PMC3588926  PMID: 23476162
25.  2-Amino-5-methyl­pyridinium trifluoro­acetate 
In the title salt, C6H9N2 +·C2F3O2 −, the F atoms of the anion are disordered over two sets of sites, with refined occupancies in a ratio of 0.505 (17):0.495 (17). In the crystal, cations and anions are linked via N—H⋯O hydrogen bonds, forming R 2 2(8) ring motifs. The ionic units are linked into a two-dimensional network parallel to (100) by N—H⋯O and weak C—H⋯O hydrogen bonds. The crystal structure is further stabilized by weak C—H⋯F hydrogen bonds, resulting in a three-dimensional network.
doi:10.1107/S1600536812045291
PMCID: PMC3588927  PMID: 23476163

Results 1-25 (88)