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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.  9-Benzyl-6-benzyl­sulfanyl-9H-purin-2-amine 
In the title compound, C19H17N5S, the dihedral angles between the purine ring system (r.m.s. deviation = 0.009 Å) and the S-bound and methyl­ene-bound phenyl rings are 74.67 (8) and 71.28 (7)°, respectively. In the crystal, inversion dimers linked by pairs of N—H⋯N hydrogen bonds generate R 2 2(8) loops. C—H⋯N inter­actions link the dimers into (100) sheets.
doi:10.1107/S1600536814001986
PMCID: PMC3998501  PMID: 24764997
5.  N-tert-But­oxy­carbonyl-α-(2-fluoro­benzyl)-l-proline 
In the title compound, C17H22FNO4, the pyrrolidine ring adopts an envelope conformation with the disordered com­ponents of the methylene C atom, with site occupancies of 0.896 (7) and 0.104 (7), being the flap on either side of the mean plane involving the other atoms of the ring. The carb­oxy­lic acid group forms dihedral angles of 72.06 (11) and 45.44 (5)° with the N-tert-but­oxy­carbonyl group and the 2-fluoro­benzyl group, respectively. In the crystal, two-dimensional layers of mol­ecules parallel to (001) are built through an R 4 4(23) motif generated via O—H⋯O, C—H⋯O and C—H⋯F inter­actions, and an R 2 2(11) motif generated by C—H⋯O and C—H⋯F inter­actions.
doi:10.1107/S1600536813019788
PMCID: PMC3793788  PMID: 24109375
6.  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
7.  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
8.  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
9.  Ethyl 2-[5-(4-fluoro­phen­yl)pyridin-3-yl]-1-[3-(2-oxopyrrolidin-1-yl)prop­yl]-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C28H27FN4O3·H2O, the benzimidazole ring system is essentially planar with a maximum deviation of 0.028 (1) Å. It makes dihedral angles of 47.59 (5) and 60.31 (5)°, respectively, with the pyridine and benzene rings, which make a dihedral angle of 22.58 (6)° with each other. The pyrrolidine ring shows an envelope conformation with one of the methyl­ene C atoms as the flap. In the crystal, the components are connected into a tape along the b-axis direction through O—H⋯O and O—H⋯N hydrogen bonds and a π–π inter­action between the pyridine and benzene rings [centroid–centroid distance of 3.685 (8) Å]. The tapes are further linked into layers parallel to the ab plane by C—H⋯O and C—H⋯F inter­actions.
doi:10.1107/S1600536813014177
PMCID: PMC3772454  PMID: 24046597
10.  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
11.  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
12.  6-(4-Methyl­phen­yl)-1,3,5-triazine-2,4-di­amine–benzoic acid (1/1) 
The benzoic acid mol­ecule of the title adduct, C10H11N5·C7H6O2, is approximately planar, with a dihedral angle of 7.2 (3)° between the carb­oxy­lic acid group and the benzene ring. In the triazine mol­ecule, the plane of the triazine ring makes a dihedral angle of 28.85 (9)° with that of the adjacent benzene ring. In the crystal, the two components are linked by N—H⋯O and O—H⋯N hydrogen bonds with an R 2 2(8) motif, thus generating a 1 + 1 unit of triazine and benzoic acid mol­ecules. The acid–base units are further connected by N—H⋯N hydrogen bonds with R 2 2(8) motifs, forming a supra­molecular ribbon along [101]. The crystal structure also features weak π–π [centroid–centroid distances = 3.7638 (12) and 3.6008 (12) Å] and C—H⋯π inter­actions.
doi:10.1107/S1600536813013883
PMCID: PMC3685106  PMID: 23795125
13.  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
14.  Ethyl 2-[4-(di­methyl­amino)­phen­yl]-1-phenyl-1H-benzimidazole-5-carboxyl­ate 
In the title compound, C24H23N3O2, the benzimidazole ring system makes dihedral angles of 7.28 (5) and 67.17 (5)°, respectively, with the planes of the benzene and phenyl rings, which in turn make a dihedral angle of 69.77 (6)°. In the crystal, mol­ecules are connected by C—H⋯N and C—H⋯O inter­actions, forming a layer parallel to the bc plane. A π–π inter­action, with a centroid–centroid distance of 3.656 (1) Å, is observed in the layer.
doi:10.1107/S1600536813012440
PMCID: PMC3685043  PMID: 23795062
15.  4′-(4-Fluoro­phen­yl)-1′-methyl­dispiro­[indane-2,2′-pyrrolidine-3′,2′′-indane]-1,3,1′′-trione methanol hemisolvate 
The asymmetric unit of the title compound, C29H24FNO5·0.5CH3OH, contains two independent mol­ecules and a one methanol solvent mol­ecule. The methanol mol­ecule is O—H⋯O hydrogen bonded to one of the independent mol­ecules. The pyrrolidine rings in both mol­ecules adopt half-chair conformations, while the cyclo­pentane rings within the indane groups are in flattened envelope conformations, with the spiro C atoms forming the flaps. The benzene rings of the indane ring systems form a dihedral angle of 35.06 (7)° in one independent mol­ecule and 31.16 (8)° in the other. The fluoro-substituted benzene ring forms dihedral angles of 65.35 (6) and 85.87 (7)° with the indane group benzene rings in one mol­ecule, and 72.78 (8) and 77.27 (8)° in the other. In each mol­ecule, a weak intra­molecular C—H⋯O hydrogen bond forms an S(6) ring motif. In the crystal, weak C—H⋯O, C—H⋯N and C—H⋯F hydrogen bonds link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536813009987
PMCID: PMC3648276  PMID: 23723896
16.  1-[5-(2H-1,3-Benzodioxol-5-yl)-3-(4-methyl­phen­yl)-2-pyrazolin-1-yl]ethanone 
In the title compound, C19H18N2O3, the pyrazoline ring is close to being planar (r.m.s. deviation = 0.035 Å) and subtends dihedral angles of 2.11 (8) and 82.63 (8)° with the p-tolyl and benzene rings, respectively. In the crystal, C—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules, forming a three-dimensional network. A weak C—H⋯π inter­action involving the benzene ring is also observed.
doi:10.1107/S1600536813008817
PMCID: PMC3648258  PMID: 23723878
17.  3-(4-Methyl­phen­yl)-4-[(thio­semi­carba­zono)meth­yl]-1,2,3-oxa­diazol-3-ium-5-olate 1,4-dioxane hemisolvate 
The asymmetric unit of the title compound, C11H11N5O2S·0.5C4H8O2, contains one 3-(p-tol­yl)sydnone 4-thio­semi­carba­zone mol­ecule and a half mol­ecule of 1,4-dioxane, which lies abount an inversion centre. The sydnone ring is almost planar, with a maximum deviation of 0.002 (1) Å, and forms a dihedral angle of 46.31 (5)° with the benzene ring. In the crystal, the two components are linked into a tape along [01-1] by N—H⋯O and N—H⋯S hydrogen bonds. The crystal structure is further stabilized by C—H⋯O and C—H⋯π inter­actions, forming a three-dimensional network.
doi:10.1107/S1600536813008805
PMCID: PMC3648259  PMID: 23723879
18.  N-But­oxy­carbonyl-5-oxo-l-proline ethyl ester 
The mol­ecular structure of the title compound, C12H19NO5, may be visualized as made up of two nearly perpendicular planes [dihedral angle = 87.39 (12)°] and its crystal structure is a good example of C—H⋯O inter­actions assuming significance in optimizing supra­molecular aggregation in crystals in a mol­ecule which is severely imbalanced in terms of donors to acceptor atoms. The pyrrolidine ring adopts a (3 T 2) twist conformation with puckering parameters Q = 0.2630 (4) Å and ϕ = 59 (9)°. The crystal structure features R 2 4(10) and R 3 4(26) ring motifs formed by four weak C—H⋯O inter­actions, leading to supra­molecular sheets lying parallel to the bc plane.
doi:10.1107/S1600536813007265
PMCID: PMC3629616  PMID: 23634103
19.  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
20.  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
21.  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
22.  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
23.  3-{5-Eth­oxy­carbonyl-1-[3-(2-oxopyrrol­idin-1-yl)prop­yl]-1H-benzimidazol-2-yl}benzoic acid 
In the title compound, C24H25N3O5, the eth­oxy group is disordered over two orientations in a 0.853 (14):0.147 (14) ratio. The benzimadazole ring system (r.m.s. deviation = 0.016 Å) makes a dihedral angle of 35.47 (7)° with the attached benzene ring. The pyrrolidine ring adopts an envelope conformation with a methyl­ene C atom as the flap. In the crystal, inversion dimers linked by pairs of O—H⋯N hydrogen bonds generate R 2 2(16) loops. C—H⋯O inter­actions link the dimers into a three-dimensional network.
doi:10.1107/S1600536813001116
PMCID: PMC3569823  PMID: 23424569
24.  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
25.  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

Results 1-25 (114)