PMCC PMCC

Search tips
Search criteria

Advanced
Results 1-25 (159)
 

Clipboard (0)
None

Select a Filter Below

Journals
Year of Publication
Document Types
1.  2-{N-[(2,3,4,9-Tetra­hydro-1H-carbazol-3-yl)meth­yl]methyl­sulfonamido}­ethyl methane­sulfonate 
In the title compound, C17H24N2O5S2, the indole ring system is nearly planar [maximum deviation = 0.032 (1) Å] and the cyclo­hexene ring has a half-chair conformation. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into a chain running along the b-axis direction. Weak C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions are observed between the chains.
doi:10.1107/S1600536813034016
PMCID: PMC3914105  PMID: 24527010
2.  catena-Poly[[di­aqua­bis­(4-formyl­benzoato-κO 1)copper(II)]-μ-pyrazine-κ2 N:N′] 
In the title polymeric compound, [Cu(C8H5O3)2(C4H4N2)(H2O)2]n, the CuII atom is located on a twofold rotation axis and has a slightly distorted octa­hedral coordination sphere. In the equatorial plane, it is coordinated by two carboxyl­ate O atoms of two symmetry-related monodentate formyl­benzoate anions and by two N atoms of the bridging pyrazine ligand, which is bis­ected by the twofold rotation axis. The axial positions are occupied by two O atoms of the coordinating water mol­ecules. In the formyl­benzoate anion, the carboxyl­ate group is twisted away from the attached benzene ring by 6.2 (2)°, while the benzene and pyrazine rings are oriented at a dihedral angle of 68.91 (8)°. The pyrazine ligands bridge the CuII cations, forming polymeric chains running along the b-axis direction. Strong intra­molecular O—H⋯O hydrogen bonds link the water mol­ecules to the carboxyl­ate O atoms. In the crystal, O—Hwater⋯Owater hydrogen bonds link adjacent chains into layers parallel to the bc plane. The layers are linked via C—Hpyrazine⋯Oform­yl hydrogen bonds, forming a three-dimensional network. There are also weak C—H⋯π inter­actions present.
doi:10.1107/S1600536813032297
PMCID: PMC3914040  PMID: 24526956
3.  2-{4-Methyl-N-[(2,3,4,9-tetra­hydro-1H-carbazol-3-yl)meth­yl]benzene­sulfon­amido}­ethyl 4-methyl­benzene­sulfonate 
In the title compound, C29H32N2O5S2, the indole ring system is nearly planar, with a maximum deviation of 0.013 (2) Å, and the cyclo­hexenone ring has an envelope conformation with the methine C atom as the flap. The two methyl­benzene rings are approximately perpendicular to each other, making a dihedral angle of 89.09 (8)°. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into a chain running along the a-axis direction, and weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions are observed between the chains.
doi:10.1107/S1600536813031097
PMCID: PMC3885058  PMID: 24454234
4.  Dimethyl 6-iodo-2-methyl-1,2-di­hydro­quinoline-2,4-di­carboxyl­ate 
In the title compound, C14H14INO4, the di­hydro­pyridine ring adopts a twist conformation. In the crystal, pairs of N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into inversion R 2 2(10) and R 2 2(18) dimers, forming infinite double chains running along the c axis.
doi:10.1107/S1600536813023544
PMCID: PMC3884475  PMID: 24427098
5.  1-{2-(4-Chloro­benz­yloxy)-2-[4-(mor­pho­lin-4-yl)phen­yl]eth­yl}-1H-benzimidazole propan-2-ol monosolvate 
In the title compound, C26H26ClN3O2·C3H7OH, the benzimid­azole ring system is essentially planar [maximum deviation = −0.018 (2) Å] and its mean plane is oriented with respect to the two benzene rings at dihedral angles of 4.51 (6) and 56.16 (6)°, and the dihedral angle between the two benzene rings is 59.11 (7)°. The morpholine ring displays a chair conformation. The propan-2-ol solvent mol­ecule links with the benzimidazole ring via an O—H⋯N hydrogen bond. In the crystal, weak inter­molecular C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers with an R 2 2(28) motif. π–π stacking occurs between the parallel chloro­benzene rings [centroid–centroid distance = 3.792 (1) Å]. Weak C—H⋯π inter­actions and short Cl⋯Cl [3.2037 (10) Å] contacts are also observed.
doi:10.1107/S1600536813022599
PMCID: PMC3884486  PMID: 24427066
6.  Methyl 6-de­oxy-6-iodo-2,3-O-iso­propyl­idene-α-d-manno­pyran­oside 
In the title compound, C10H17IO5, the six-membered tetra­hydro­pyran ring and the five-membered 1,3-dioxolane ring adopt sofa and envelope conformations, respectively. In the crystal, O—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into layers nearly parallel to the bc plane.
doi:10.1107/S1600536813022629
PMCID: PMC3884490  PMID: 24427076
7.  catena-Poly[[aqua­bis­(3-chloro­benzoato-κ2 O,O′)cadmium]-μ-N,N-di­ethyl­nico­tin­amide-κ2 N 1:O] 
In the crystal of the title CdII polymeric complex, [Cd(C7H4ClO2)2(C10H14N2O)(H2O)]n, the CdII cation is chelated by two chloro­benzoate anions and coordinated by two N,N-di­­ethyl­nicotinamide (DENA) ligands and one water mol­ecule in a distorted NO6 penta­gonal–bipyramidal geometry. The CdII cations are bridged by the pyridine N atom and carbonyl O atom of the DENA ligand to form a polymeric chain running along the b axis. Inter­molecular O—H⋯O hydrogen bonds between coordinating water mol­ecules and carboxyl­ate groups link adjacent chains into layers parallel to the bc plane. π–π contacts between benzene rings [shortest centroid–centroid distance = 3.912 (2) Å] further stabilizes the crystal structure. In the mol­ecule, weak C—H⋯O hydrogen bonds occur between the pyridine ring and carboxyl­ate groups; the dihedral angles between the carboxyl­ate groups and adjacent benzene rings are 4.6 (3) and 12.8 (3)°, while the benzene rings are oriented at a dihedral angle of 1.89 (13)°.
doi:10.1107/S160053681301965X
PMCID: PMC3793697  PMID: 24109284
8.  Aqua­bis­(3-chloro­benzoato-κO)bis­(N,N-di­ethyl­nicotinamide-κN)copper(II) 
The title compound, [Cu(C7H4ClO2)2(C10H14N2O)2(H2O)], has twofold symmetry with the CuII cation and the O atom of the coordinating water mol­ecule located on the axis. The CuII cation is coordinated by two carboxyl­ate O atoms of chloro­benzoate (CB) anions, two N atoms of N,N-di­ethyl­nicotinamide (DENA) ligands and one water mol­ecule in a distorted N2O3 square-pyramidal geometry. The benzene and pyridine rings are oriented at a dihedral angle of 82.51 (6)°. In the anionic ligand, the carboxyl­ate group is twisted away from the attached benzene ring by 12.85 (11)°. In the crystal, O—H⋯O hydrogen bonds between the coordinating water mol­ecule and the carboxyl group link the complex mol­ecules into supra­molecular chains running along the c-axis direction.
doi:10.1107/S1600536813018989
PMCID: PMC3793693  PMID: 24109280
9.  Tetra­kis(μ-3-chloro­benzoato-κ2 O:O′)bis­[(N,N-di­ethyl­nicotinamide-κN 1)copper(II)] 
In the title centrosymmetric binuclear CuII complex, [Cu2(C7H4ClO2)4(C10H14N2O)2], the two CuII cations [Cu⋯Cu = 2.6314 (4) Å] are bridged by four 3-chloro­benzoate (CB) anions. The four carboxyl­ate O atoms around each CuII cation form a distorted square-planar arrangement, the distorted square-pyramidal coordination geometry being completed by the pyridine N atom of the N,N-di­ethyl­nicotinamide (DENA) mol­ecule. The dihedral angle between the benzene ring and the carboxyl­ate group is 4.49 (11)° in one of the independent CB ligands and 12.00 (10)° in the other. The benzene rings of the independent CB ligands are oriented at a dihedral angle of 84.13 (6)°. In the crystal, weak C—H⋯O hydrogen bonds link the binuclear complex mol­ecules into supra­molecular chains running along [101].
doi:10.1107/S1600536813017881
PMCID: PMC3793677  PMID: 24109264
10.  Ethyl 2-[(2-hy­droxy­benzyl­idene)amino]-6-methyl-4,5,6,7-tetra­hydro­thieno[2,3-c]pyridine-3-carboxyl­ate 
The title compound, C18H20N2O3S, exists as the phenol–imine form in the crystal and there are bifurcated intra­molecular O—H⋯(N/O) hydrogen bonds present. The conformation about the C=N bond is anti (1E); the C=N imine bond length is 1.287 (4) Å and the C=N—C angle is 122.5 (3)°. In the tetrahydrothienopyridine moiety, the six-membered ring has a flattened-boat conformation. In the crystal, mol­ecules are stacked nearly parallel to (110) and a weak C—H⋯π inter­action is observed. The carbonyl O atom is disordered over two positions and was refined with a fixed occupancy ratio of 0.7:0.3.
doi:10.1107/S1600536813016474
PMCID: PMC3770388  PMID: 24046673
11.  catena-Poly[aqua­bis­(μ-3-chloro­benzo­ato-κ2 O:O′)zinc] 
In the polymeric title compound, [Zn(C7H4ClO2)2(H2O)]n, the ZnII cation is located on a twofold rotation axis and is coordinated by carboxylate O atoms of four monodentate chloro­benzoate anions and by one water mol­ecule, located on a twofold rotation axis, in a distorted square-pyramidal geometry. In the anion, the carboxyl­ate group is twisted away from the attached benzene ring by 44.16 (11)°. The chloro­benzoate anion bridges ZnII cations, forming polymeric chains running along the c-axis direction. O—H⋯O hydrogen bonds between coordinating water mol­ecules and carboxyl­ate groups link adjacent chains into layers parallel to the bc plane.
doi:10.1107/S160053681301564X
PMCID: PMC3772418  PMID: 24046561
12.  Di-μ-nicotinamide-κ2 N 1:O;κ2 O:N 1-bis­[aqua­bis­(3-chloro­benzoato-κ2 O,O′)cadmium] 
In the centrosymmetric dinuclear title compound, [Cd2(C7H4ClO2)4(C6H6N2O)2(H2O)2], the CdII atom is coord­inated by one N atom from one bridging nicotinamide ligand and one O atom from another symmetry-related bridging nicotinamide ligand, four O atoms from two 3-chloro­benzoate ligands and one water mol­ecule in an irregular geometry. The dihedral angles between the carboxyl­ate groups and the adjacent benzene rings are 6.98 (12) and 2.42 (13)°, while the benzene rings are oriented at a dihedral angle of 4.33 (6)°. Inter­molecular O—H⋯O, N—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. π–π inter­actions, indicated by short centroid–centroid distances [3.892 (1) Å between the pyridine rings and 3.683 (1) Å between the benzene rings] further stabilize the structure.
doi:10.1107/S1600536813015948
PMCID: PMC3772423  PMID: 24046566
13.  Bis(3-chloro­benzoato-κ2 O,O′)bis­(nicotinamide-κN)copper(II) 
The mol­ecule of the title CuII complex, [Cu(C7H4ClO2)2(C6H6N2O)2], contains two 3-chloro­benzoate (CB) and two nicotinamide (NA) ligands; the CB act as bidentate ligands, while the NA are monodentate ligands. The resulting CuN2O4 coordination polyhedron is a considerably distorted octahedron. The dihedral angles between the carboxyl­ate groups and the adjacent benzene rings are 17.92 (12) and 24.69 (16)°, while the two benzene rings and the two pyridine rings are oriented at dihedral angles of 52.20 (8) and 1.56 (6)°. In the crystal, N—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules into a three–dimensional network. The π–π contact between the benzene rings [centroid–centroid distance = 3.982 (2) Å] may further stabilize the crystal structure.
doi:10.1107/S1600536813014694
PMCID: PMC3772403  PMID: 24046546
14.  Di­aqua­bis­(3-chloro­benzoato-κO)bis­(nicotinamide-κN 1)cobalt(II) 
In the title complex, [Co(C7H4ClO2)2(C6H6N2O)2(H2O)2], the CoII atom is located on an inversion center and is coordinated by two 3-chloro­benzoate (CB) anions, two nicotinamide (NA) ligands and two water mol­ecules. The four O atoms in the equatorial plane form a slightly distorted square-planar arrangement, while the slightly distorted octa­hedral coordination is completed by the two N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl­ate group and the adjacent benzene ring is 9.14 (9)°, while the pyridine and benzene rings are oriented at a dihedral angle of 82.18 (8)°. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into a two-dimensional network lying parallel to (101). π–π stacking between parallel pyridine rings of adjacent mol­ecules [centroid–centroid distance = 3.7765 (8) Å] further stabilizes the crystal structure.
doi:10.1107/S160053681301458X
PMCID: PMC3684906  PMID: 23795008
15.  2-(4-Methyl­pyridin-2-yl)-4′,4′,6′,6′-tetra­kis­(pyrrolidin-1-yl)-1H,2H-spiro­[naphtho­[1,2-e][1,3,2]oxaza­phosphinine-3,2′-[1,3,5,2,4,6]tri­aza­triphosphinine] 
In the title spiro-phosphazene derivative, C33H46N9OP3, the phosphazene and six-membered N/O rings are in flattened chair and twisted-boat conformations, respectively. The naphthalene ring system and the pyridine ring are oriented at a dihedral angle of 41.82 (4)°. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules related by translation along the a axis into chains. C—H⋯π inter­actions aggregate these chains into layers parallel to the ab plane.
doi:10.1107/S1600536813014220
PMCID: PMC3685126  PMID: 23795145
16.  4′,4′,6′,6′-Tetra­chloro-2-(6-methyl­pyridin-2-yl)-1H,2H-spiro­[naphtho­[1,2-e][1,3,2]oxaza­phosphinine-3,2′-[1,3,5,2,4,6]tri­aza­triphosphinine] 
The title compound, C17H14Cl4N5OP3, is a spiro-phosphazene derivative with bulky naphthalene and pyridine rings. The phosphazene and the six-membered N/O rings are in flattened-boat and twisted-boat conformations, respectively. The naphthalene ring system and the pyridine ring are oriented at a dihedral angle of 18.06 (8)°. In the crystal, weak π–π stacking between the pyridine rings and between the pyridine rings and the naphthalene ring system [centroid–centroid distances = 3.594 (2) and 3.961 (2) Å, respectively] occur. Weak C—H⋯π inter­actions are also observed. These interactions link the molecules into a three-dimensional supramolecular network.
doi:10.1107/S1600536813012348
PMCID: PMC3685025  PMID: 23795044
17.  Bis(μ-4-formyl­benzoato-κ2 O:O′)bis­[(4-formyl­benzoato-κ2 O,O′)bis­(iso­nicotin­amide-κN 1)copper(II)] 
The asymmetric unit of the centrosymmetric dinuclear title compound, [Cu2(C8H5O3)4(C6H6N2O)4], contains one half of the complex mol­ecule. The CuII atoms are bridged by the carboxyl­ate groups of two 4-formyl­benzoate (FOB) anions. Besides the two bridging FOB anions, one additional chelating FOB anion and two isonicotinamide (INA) ligands complete the distorted CuN2O4 octa­hedral coordination of each Cu2+ cation. Within the asymmetric unit, the benzene and pyridine rings are oriented at dihedral angles of 25.1 (3) and 12.6 (3)°, respectively. In the crystal, N—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. π–π contacts between the pyridine rings [shortest centroid–centroid distance = 3.821 (3) Å] may further stabilize the crystal structure. One of the formyl groups of the two FOB anions is disordered over two sets of sites with an occupancy ratio of 0.65:0.35.
doi:10.1107/S1600536813010908
PMCID: PMC3647822  PMID: 23723788
18.  9H-Carbazole-9-carbo­thioic di­thio­peroxy­anhydride 
The whole mol­ecule of the title compound, C26H16N2S4, is generated by twofold rotational symmetry. The carbazole skeleton is nearly planar [maximum deviation = 0.054 (5) Å]. In the crystal, aromatic π–π stacking is observed between parallel carbazole ring systems of adjacent mol­ecules, the shortest centroid–centroid distances between pyrrole and benzene rings being 3.948 (3) and 3.751 (3) Å.
doi:10.1107/S1600536813010349
PMCID: PMC3648295  PMID: 23723915
19.  3,9-Dimethyl-2,3-dihydro­spiro­[carb­az­ole-1,2′-[1,3]dithio­lan]-4(9H)-one 
The title compound, C16H17NOS2, consists of a carbazole skeleton with methyl and dithiol­ane groups as substituents. In the indole ring system, the benzene and pyrrole rings are nearly coplanar, forming a dihedral angle of 1.02 (11)°. The cyclo­hexenone ring has a twisted conformation, while the dithiol­ane ring adopts an envelope conformation with one of the CH2 C atoms at the flap. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into supra­molecular chains nearly parallel to the c axis. These hydrogen bonds together with weak C—H⋯π inter­actions link the molecules into a three-dimensional supramolecular network.
doi:10.1107/S1600536813007873
PMCID: PMC3629639  PMID: 23634126
20.  trans-Tetra­aqua­bis­(isonicotinamide-κN 1)zinc bis­(3-hy­droxy­benzoate) tetra­hydrate 
The asymmetric unit of the title compound, [Zn(C6H6N2O)2(H2O)4](C7H5O3)2·4H2O, contains half of the complex cation with the ZnII ion located on an inversion center, a 3-hy­droxy­benzoate counter-anion and two uncoordinating water mol­ecules. Four water O atoms in the equatorial plane around the ZnII ion [Zn—O = 2.089 (2) and 2.128 (2) Å] form a slightly distorted square-planar arrangement and the distorted octa­hedral geometry is completed by the two N atoms [Zn—N = 2.117 (2) Å] from two isonicotinamide ligands. In the anion, the carboxyl­ate group is twisted from the attached benzene ring at 9.0 (2)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H⋯O and N—H⋯O and weak C—H⋯O hydrogen bonds, consolidates the crystal packing, which exhibits π–π stacking between the benzene and pyridine rings, with centroid–centroid distances of 3.458 (2) and 3.609 (2) Å. One of the two H atoms of each uncoordinating water mol­ecule is disordered over two orientations with an occupancy ratio of 0.60:0.40.
doi:10.1107/S1600536813006466
PMCID: PMC3629480  PMID: 23633998
21.  Diaqua­bis­(2-hy­droxy­benzoato-κO 1)bis­(nicotinamide-κN 1)cadmium–diaqua­bis­(2-hy­droxy­benzoato-κ2 O 1,O 1′)(nico­tin­amide-κN)cadmium–water (1/2/4) 
The crystal structure of the title compound, [Cd(C7H5O3)2(C6H6NO)2(H2O)2]·2[Cd(C7H5O3)2(C6H6NO)(H2O)2]·4H2O, consists of two kinds of CdII complexes (A and B) and lattice water mol­ecules. In complex A, [Cd(C7H5O3)2(C6H6NO)2(H2O)2], the CdII cation is located on an inversion center and is coordinated by two salicylate anions, two nicotinamide (NA) ligands and two water mol­ecules in a slightly distorted octa­hedral geometry. In complex B, [Cd(C7H5O3)2(C6H6NO)(H2O)2], the CdII cation is coordinated by two salicylate anions, one nicotinamide (NA) ligand and two water mol­ecules in an irregular seven-coordinate geometry. There are extensive intra­molecular O—H⋯O and weak C—H⋯O hydrogen bonds as well as extensive inter­molecular O—H⋯O and N—H⋯O hydrogen bonding in the crystal structure. π–π stacking between the pyridine and benzene rings, between the benzene rings, between the benzene and pyridine rings and between the pyridine rings [centroid–centroid distances = 3.5989 (10), 3.6005 (10), 3.5800 (9) and 3.5205 (10) Å, respectively] further stabilize the crystal structure. A weak N—H⋯π inter­action also occurs. One of the lattice water mol­ecules is disordered over two positions with an occupancy ratio of 0.70:0.30.
doi:10.1107/S1600536813006168
PMCID: PMC3629475  PMID: 23633993
22.  Diaqua­bis­(2-chloro­benzoato-κO)bis­(nicotinamide-κN 1)cobalt(II) 
In the title complex, [Co(C7H4ClO2)2(C6H6N2O)2(H2O)2], the CoII cation is located on an inversion center and is coord­inated by two 2-chloro­benzoate anions, two nicotin­amide (NA) ligands and two water mol­ecules. The four O atoms in the equatorial plane around the CoII cation form a slightly distorted square-planar arrangement, while the slightly distorted octa­hedral coordination is completed by the two pyridine N atoms of the NA ligands in the axial positions. The dihedral angle between the carboxyl­ate group and the adjacent benzene ring is 29.7 (4)°, while the pyridine and benzene rings are oriented at a dihedral angle of 83.17 (15)°. Intra­molecular O—H⋯O hydrogen bonding occurs between the carboxyl­ate group and coordinating water mol­ecule. In the crystal, inter­molecular N—H⋯O, O—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network.
doi:10.1107/S1600536813004984
PMCID: PMC3588457  PMID: 23476513
23.  2-(2H-Indazol-2-yl)-1-phenyl­ethanone 
The asymmetric unit of the title compound, C15H12N2O, contains two independent mol­ecules with different conformations, the phenyl ring and indazole mean plane in the two mol­ecules forming dihedral angles of 50.82 (5) and 89.29 (6)°. In the crystal, weak C—H⋯O and C–H⋯N hydrogen bonds and C—H⋯π inter­actions consolidate the packing.
doi:10.1107/S1600536812051811
PMCID: PMC3569246  PMID: 23424469
24.  1-{2-Benz­yloxy-2-[4-(morpholin-4-yl)phen­yl]eth­yl}-1H-benzimidazole 
In the title compound, C26H27N3O2, the morpholine ring adopts a chair conformation. The benzene and phenyl rings are inclined to the benzimidazole mean plane by 7.28 (6) and 61.45 (4)°, respectively. In the crystal, pairs of weak C—H⋯O hydrogen bonds link the mol­ecules into inversion dimers. These dimers are further connected via weak C—H⋯N hydrogen bonds. A weak C—H⋯π inter­action is also observed.
doi:10.1107/S1600536812051306
PMCID: PMC3588385  PMID: 23476401
25.  Bis(μ-4-methyl­benzoato)-κ3 O,O′:O;κ3 O:O,O′-bis­[aqua­(4-methyl­benzoato-κ2 O,O′)(nicotinamide-κN 1)cadmium] 
In the dinuclear centrosymmetric title compound, [Cd2(C8H7O2)4(C6H6N2O)2(H2O)2], the CdII ion is chelated by two carboxyl­ate groups from 4-methyl­benzoate anions, and is further coordinated by one nicotinamide and one water mol­ecule; a carboxyl­ate O atom from an adjacent 4-methyl­benzoate anion bridges to the CdII ion, completing the irregular coordination sphere of the seven ligand atoms. In the crystal, inter­molecular O—H⋯O, N—H⋯O and weak C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network. The methyl­benzene moiety of one bridging 4-methyl­benzoate anion is disordered over two orientations of equal occupancy.
doi:10.1107/S1600536812047046
PMCID: PMC3588758  PMID: 23468723

Results 1-25 (159)