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1.  Methyl 2-[(3RS,4RS)-3-phenyl-4-(phenyl­sulfon­yl)isoxazolidin-2-yl]acetate 
In the title compound, C18H19NO5S, the five-membered isoxazolidine ring is in a half-chair conformation, and the phenyl rings are oriented at a dihedral angle of 66.53 (3)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular structure. A weak C—H⋯π inter­action is also observed between adjacent mol­ecules.
doi:10.1107/S1600536814012161
PMCID: PMC4051012  PMID: 24940296
2.  4-{[4-(Di­methyl­amino)­benzyl­idene]amino}­benzene­sulfonamide 
The title Schiff base compound, C15H17N3O2S, is non-planar with a dihedral angle of 69.88 (4)° between the planes of the benzene rings. In the crystal, pairs of N—H⋯N hydrogen bonds, between the sulfonamide nitro­gen-H atom and the azomethine N atom, link the mol­ecules into inversion dimers, forming R 2 2(16) ring motifs. These dimers are linked by N—H⋯O hydrogen bonds, between the sulfonamide nitro­gen-H atom and one sulfonamide O atom, forming sheets lying parallel to (100). Within the sheets there are weak parallel slipped π–π inter­actions involving inversion-related benzene­sulfonamide rings [centroid–centroid distance = 3.8800 (9) Å; normal distance = 3.4796 (6) Å; slippage = 1.717 Å].
doi:10.1107/S1600536814012136
PMCID: PMC4051049  PMID: 24940295
3.  Methyl 6-O-trityl-α-d-gluco­pyran­oside methanol disolvate 
The asymmetric unit of the title compound, C26H28O6·2CH3OH, contains two independent methyl 6-O-trityl-α-d-gluco­pyran­oside mol­ecules and four methanol solvent mol­ecules. The rings of two methyl α-d-gluco­pyran­oside adopt chair conformations. In the crystal, extensive intra- and inter­molecular O—H⋯O and C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional supra­molecular architecture.
doi:10.1107/S1600536814006461
PMCID: PMC3998525  PMID: 24826183
4.  1-(Furan-2-yl)-2-(2H-indazol-2-yl)ethanone 
The asymmetric unit of the title compound, C13H10N2O2, contains two crystallographically independent mol­ecules (A and B). The indazole ring systems are approximately planar [maximum deviations = 0.0037 (15) and −0.0198 (15) Å], and their mean planes are oriented at 80.10 (5) and 65.97 (4)° with respect to the furan rings in mol­ecules A and B, respectively. In the crystal, pairs of C—H⋯N hydrogen bonds link the B mol­ecules, forming inversion dimers. These dimers are bridged by the A mol­ecules via C—H⋯O hydrogen bonds, forming sheets parallel to (011). There are also C—H⋯π inter­actions present, and π–π inter­actions between neighbouring furan and the indazole rings [centroid–centroid distance = 3.8708 (9) Å] of inversion-related mol­ecules, forming a three-dimensional structure.
doi:10.1107/S1600536814006606
PMCID: PMC3998540  PMID: 24826191
5.  2-[2-(2,6-Di­chloro­benz­yloxy)-2-phenyl­eth­yl]-2H-indazole 
In the title compound, C22H18Cl2N2O, the indazole ring system is approximately planar [maximum deviation = 0.031 (2) Å], its mean plane is oriented at 3.17 (4) and 19.34 (4)° with respect to the phenyl and benzene rings. In the crystal, weak C—H⋯π inter­actions link the mol­ecules into supra­molecular chains running along the b-axis direction.
doi:10.1107/S1600536814004887
PMCID: PMC3998539  PMID: 24826125
6.  (4,9-Dimethyl-9H-carbazol-3-yl)meth­anol 
In the title compound, C15H15NO, the carbazole skeleton includes a methanol group at the 3-position. The indole ring system is almost planar [maximum deviation = 0.045 (2) Å]. In the crystal, O—H⋯O hydrogen bonds link the mol­ecules into zigzag chains along the b-axis direction. There are weak C—H⋯π inter­actions within the chains and linking neighbouring chains forming sheets lying parallel to (001).
doi:10.1107/S1600536814003845
PMCID: PMC3998416  PMID: 24765037
7.  Ethyl 4,9-dimethyl-9H-carbazole-3-carboxyl­ate 
In the title compound, C17H17NO2, the carbazole skeleton includes an eth­oxy­carbonyl group at the 3-position. The indole three-ring system is almost planar [maximum deviation = 0.065 (2) Å], and the ethyl ester group is inclined to its mean plane by 15.48 (2)°. In the crystal, there are π–π stacking inter­actions between parallel benzene rings and between parallel benzene and pyrrole rings of adjacent mol­ecules [centroid–centroid distances = 3.9473 (8) and 3.7758 (8) Å, respectively]. Weak C—H⋯π inter­actions are also present.
doi:10.1107/S1600536814002098
PMCID: PMC3998387  PMID: 24764961
8.  4-Methyl-N-(4-methyl­phenyl­sulfon­yl)-N-phenyl­benzene­sulfonamide 
The whole mol­ecule of the title compound, C20H19NO4S2, is generated by twofold rotational symmetry. The N atom is located on the twofold rotation axis and has a trigonal-planar geometry. It is bonded by two S atoms of two symmetry-related 4-methyl­phenyl­sulfonyl groups and by the C atom of the phenyl ring, which is bis­ected by the twofold rotation axis. The benzene and phenyl rings are oriented at a dihedral angle of 51.48 (5)° while the pendant benzene rings are inclined to one another by 87.76 (9)°. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules, forming a three-dimensional network.
doi:10.1107/S1600536814002086
PMCID: PMC3998411  PMID: 24764960
9.  catena-Poly[[di­aqua­bis­(4-formyl­benzo­ato-κO 1)nickel(II)]-μ-pyrazine-κ2 N:N′] 
In the title polymeric compound, [Ni(C8H5O3)2(C4H4N2)(H2O)2]n, the NiII 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 7.0 (6)°, while the benzene and pyrazine rings are oriented at a dihedral angle of 66.2 (3)°. The pyrazine ligands bridge the NiII cations, forming polymeric chains running along the b-axis direction. Intra­molecular O—H⋯O hydrogen bonds link the water ligands to the carboxyl­ate O atoms. In the crystal, water–water O—H⋯O hydrogen bonds link adjacent chains into layers parallel to the bc plane. Pyrazine–formyl C—H⋯O hydrogen bonds link the layers, forming a three-dimensional network. There are also weak C—H⋯π inter­actions present. The title compound is isotypic with the copper(II) complex [Çelik et al. (2014a). Acta Cryst. E70, m4–m5].
doi:10.1107/S160053681400155X
PMCID: PMC3998267  PMID: 24764828
10.  catena-Poly[[aqua­bis­(4-formyl­benzoato-κ2 O 1,O 1′)cadmium]-μ-pyrazine-κ2 N:N′] 
The polymeric title compound, [Cd(C8H5O3)2(C4H4N2)(H2O)]n, contains two 4-formyl­benzoate (FB) anions, one pyrazine mol­ecule and one coordinating water mol­ecule; the FB anions act as bidentate ligands. The O atom, the aldehyde H atom and the benzene ring of one of the FB anions are disordered over two positions. The O atoms were freely refined [refined occupancy ratio 0.79 (2):0.21 (2)], while the aldehyde H atoms and the benzene ring atoms were refined with fixed occupancy ratios of 0.8:0.2 and 0.5:0.5, respectively. In the ordered FB anion, the carboxyl­ate group is twisted away from the attached benzene ring (A) by 22.7 (8)°. In the disordered FB anion, the corresponding angles are 15.6 (10) and 11.4 (11)° for rings B and B′, respectively. Benzene rings A and B are oriented at a dihedral angle of 24.2 (7), A and B′ at 43.0 (8)°. The pyrazine ring makes dihedral angles of 67.5 (4), 89.6 (7) and 86.2 (7)°, respectively, with benzene rings A, B and B′. The pyrazine ligands bridge the CdII cations, forming polymeric chains running along the b-axis direction. In the crystal, O—Hwater ⋯ Ocarboxyl­ate hydrogen bonds link adjacent chains into layers parallel to the bc plane. These layers are linked via C—Hpyrazine ⋯ Oform­yl hydrogen bonds, forming a three-dimensional network. π–π interactions [centroid–centroid distances = 3.870 (11)–3.951 (5) Å] further stabilize the crystal structure. There is also a weak C—H⋯π inter­action present.
doi:10.1107/S1600536813035010
PMCID: PMC3998250  PMID: 24764811
11.  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
12.  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
13.  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
14.  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
15.  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
16.  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
17.  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
18.  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
19.  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
20.  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
21.  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
22.  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
23.  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
24.  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
25.  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

Results 1-25 (169)