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1.  (Z)-N-Ethyl-2-(5-fluoro-2-oxoindolin-3-yl­idene)hydrazinecarbothio­amide 
In the title compound, C11H11FN4OS, an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring. In the crystal, mol­ecules form chains through N—H⋯O hydrogen bonds, which are extended by N—H⋯S hydrogen bonds into an infinite three-dimensional network.
doi:10.1107/S1600536812036471
PMCID: PMC3470224  PMID: 23125668
2.  (E)-N-Ethyl-2-[(E)-3-(hy­droxy­imino)­butan-2-yl­idene]hydrazinecarbothio­amide 
In the crystal structure of the title compound, C7H14N4OS, mol­ecules are linked through N—H⋯S and O—H⋯N hydrogen bonds and C—H⋯S interactions, forming chains propagating along [21-1].
doi:10.1107/S1600536812028632
PMCID: PMC3414996  PMID: 22904983
3.  Bis[2-(2-oxoindolin-3-yl­idene)-N-phenylhydrazinecarbothio­amidato-κ3 O,N 2,S]nickel(II) dimethyl­formamide monosolvate 
The asymmetric unit of the title compound, [Ni(C15H11N4OS)2]·C3H7NO, contains one NiII complex mol­ecule and one disordered dimethyl­formamide solvent mol­ecule. The NiII ion is six-coordinated in a distorted octa­hedral geometry by two N, two O and two S atoms. An intra­molecular C—H⋯S hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked through inter­molecular N—H⋯S, N—H⋯O, C—H⋯N, C—H⋯O and C—H⋯S hydrogen bonds into infinite two-dimensional network parallel to the ab plane. The structure is further stablized by weak C—H⋯π inter­actions. The dimethylformamide solvent molecule is disordered over two sets of sites in a 0.514 (15):0.486 (15) ratio.
doi:10.1107/S1600536812012834
PMCID: PMC3344298  PMID: 22590064
4.  (Z)-2-(2-Oxoindolin-3-yl­idene)-N-phenylhydrazinecarbothio­amide 
In the title compound, C15H12N4OS, the dihedral angle between the nine-membered indolin-2-one ring system and the phenyl ring is 2.72 (7)°. Intra­molecular cyclic N—H⋯O and C—H⋯S hydrogen-bonding inter­actions [graph set S(6)] are present, as are weak N—H⋯N inter­actions [graph set S(5)]. In the crystal, mol­ecules form centrosymmetric cyclic dimers through pairs of N—H⋯O hydrogen bonds [graph set R 2 2(8)] and these are extended by C—H⋯S inter­actions. The crystal structure also features weak C—H⋯π inter­actions.
doi:10.1107/S160053681200400X
PMCID: PMC3343940  PMID: 22590021
5.  (Z)-2-(5-Chloro-2-oxoindolin-3-yl­idene)-N-methyl­hydrazinecarbothio­amide 
In the title compound, C10H9ClN4OS, an intra­molecular N—H⋯O hydrogen-bonding inter­action and an N—H⋯N inter­action generate ring motifs [graph sets S(6) and S(5), respectively]. In the crystal, mol­ecules form a chain through N—H⋯O hydrogen bonds, and these are extended by N—H⋯S hydrogen-bonding inter­actions into an infinite three-dimensional network. The crystal structure also exhibits weak C—H⋯π inter­actions.
doi:10.1107/S1600536812007386
PMCID: PMC3354764  PMID: 22606200
6.  (Z)-N-Methyl-2-(5-nitro-2-oxoindolin-3-yl­idene)hydrazinecarbothio­amide 
In the title compound, C10H9N5O3S, an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked via N—H⋯S hydrogen bonds into a zigzag chain along the b axis. C—H⋯O inter­actions are observed between the chains.
doi:10.1107/S1600536812001183
PMCID: PMC3343934  PMID: 22590015
7.  (Z)-N-Methyl-2-(5-methyl-2-oxoindolin-3-yl­idene)hydrazinecarbothio­amide 
In the title compound, C11H12N4OS, an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, the mol­ecules form a helical chain along the a axis through an N—H⋯O hydrogen bond. These chains are extended by an N—H⋯S hydrogen bond and a C—H⋯π inter­action into a three-dimensional network.
doi:10.1107/S1600536812005417
PMCID: PMC3343935  PMID: 22590016
8.  Chlorido{4,4′,6,6′-tetra-tert-butyl-2,2′-[o-phenyl­enebis(nitrilo­methyl­idyne)]diphenolato-κ4 O,N,N′,O′}manganese(III) 
The asymmetric unit of the title Schiff base complex, [Mn(C36H46N2O2)Cl], comprises two crystallographically independent mol­ecules. The MnIII centre in each mol­ecule adopts a distorted square-pyramidal geometry. Each MnIII ion is coordinated by the N2O2 atoms of the tetra­dentate Schiff base ligand forming the basal plane and the coordinated chloride anion occupies the apical position. Four bifurcated intra­molecular C—H⋯O contacts stabilize the mol­ecular structure. In the crystal packing, mol­ecules are linked into dimers via inter­molecular C—H⋯Cl contacts and further stabilized by C—H⋯π inter­actions. The crystal studied was a non-merohedral twin, the refined ratio of the twin components being 0.441 (1):0.559 (1).
doi:10.1107/S1600536809050314
PMCID: PMC2971881  PMID: 21578697
9.  2-Methyl-6-(6-methyl-1H-benzimidazol-2-yl)phenol–2-methyl-6-(5-methyl-1H-benzimidazol-2-yl)phenol (3/1) 
The title compound, 0.75C15H14N2O·0.25C15H14N2O, is a co-crystal of 2-methyl-6-(6-methyl-1H-benzimidazol-2-yl)phenol as the major component and 2-methyl-6-(5-methyl-1H-benz­imidazol-2-yl)phenol as the minor component. The refined site-occupancy ratio is 0.746 (4)/0.254 (4). The conformations of both components are identical except for that of the methyl substituent on the benzene ring of the benzimidazole unit which is positionally disordered over two positions. The mol­ecule is essentially planar, the dihedral angle between the benzimidazole plane and the benzene ring being 3.49 (4)°. An intra­molecular O—H⋯N hydrogen bond generates an S(6) ring motif. In the crystal packing, mol­ecules are linked through N—H⋯O hydrogen bonds into chains along [201]. These chains are stacked approximately along the a-axis direction. The crystal packing is further stabilized by weak N—H⋯O and O⋯H⋯N hydrogen bonds, together with weak inter­molecular C—H⋯π inter­actions. A π–π inter­action with a centroid–centroid distance of 3.6241 (6) Å is also observed between the substituted phenyl ring and that of the benzimidazole system.
doi:10.1107/S1600536809049770
PMCID: PMC2972110  PMID: 21578934
10.  6,6′-Di-tert-butyl-2,2′-[1,2-phenyl­ene­bis(nitrilo­methyl­idyne)]diphenol 
The mol­ecule of the title Schiff base compound, C28H32N2O2, has a twisted geometry, the dihedral angles between the central benzene ring and the other two benzene rings being 29.12 (14) and 26.01 (14)°. Four intra­molecular C—H⋯O hydrogen bonds and two intra­molecular O—H⋯N hydrogen bonds stabilize the mol­ecular structure. In the crystal packing, mol­ecules are stacked along the a axis and stabilized by π–π inter­actions [centroid–centroid distance = 3.6724 (17) Å]. The crystal studied was found to be a non-merohedral twin, the refined ratio of twin components being 0.374 (5):0.626 (5).
doi:10.1107/S1600536809048922
PMCID: PMC2972107  PMID: 21578863
11.  Bis(1-ferrocenylmethyl­idene-4-phenyl­thiosemicarbazidato-κ2 N 1,S)zinc(II) monohydrate 
In the title compound, [Fe2Zn(C5H5)2(C13H11N3S)2]·H2O, the ZnII ion is in a distorted tetra­hedral geometry being coordinated by two thio­semicarbazone ligands via N and S atoms. One of the Cp rings is disordered over two positions with occupancies of 0.55 and 0.45. The dihedral angle between the substituted Cp rings is 56.1 (5)° and the two phenyl rings are orientated at a dihedral angle of 41.7 (4)°. In the crystal structure, inter­molecular O—H⋯S, N—H⋯O and C—H⋯N hydrogen bonds link the mol­ecules into chains along the b axis. The structure is further consolidated by O—H⋯π inter­actions.
doi:10.1107/S1600536809046078
PMCID: PMC2971859  PMID: 21578570
12.  Bis{N-ethyl-2-[3-(hy­droxy­imino-κN)butan-2-yl­idene]hydrazinecarbothio­amide-κ2 N 2,S}nickel(II) dichloride 
In the title complex, [Ni(C7H14N4OS)2]Cl2, the NiII ion is six-coordinated in a distorted octa­hedral geometry by four N atoms from the two imine and two oxime groups, and two S atoms from the thione groups. Two chloride ions complete the asymmetric unit. In the crystal, mol­ecules are linked through N—H⋯Cl and O—H⋯Cl hydrogen bonds into an infinite chain propagating along [101].
doi:10.1107/S1600536811055383
PMCID: PMC3274909  PMID: 22346856
13.  Bis{2-[3-(hy­droxy­imino-κN)butan-2-yl­idene]-N-methyl­hydrazinecarbothio­amide-κ2 N 2,S}nickel(II) dichloride 
The asymmetric unit of the title compound, [Ni(C6H12N4OS)2]Cl2, contains two independent NiII complex cations and four chloride anions. Each NiII ion is six-coordinated in a distorted octa­hedral geometry by four N atoms from the two imine and two oxime groups and two S atoms from the thione group. In the crystal, the cations and anions are linked through N—H⋯Cl and O—H⋯Cl hydrogen bonds into infinite chains propagating along [10]. Weak inter­molecular C—H⋯O and C—H⋯Cl hydrogen bonds are also observed.
doi:10.1107/S1600536811055395
PMCID: PMC3274853  PMID: 22346800
14.  (Z)-2-(5-Fluoro-2-oxoindolin-3-yl­idene)-N-phenyl­hydrazinecarbothio­amide 
The title compound, C15H11FN4OS, crystallizes with three independent mol­ecules (A, B and C) in the asymmetric unit. The dihedral angles between the nine-membered 5-fluoro­indolin-2-one ring system and the benzene ring are 22.14 (11), 12.56 (11) and 3.70 (11)° in mol­ecules A, B and C, respectively. In all three mol­ecules, intra­molecular cyclic N—H⋯O and C—H⋯S hydrogen-bonding inter­actions [graph set S(6)] are present in the N—N—C—N chain between the ring systems. In the crystal, the A mol­ecules form centrosymmetric cyclic dimers through inter­molecular N—H⋯O hydrogen bonds, which are linked into a supramolecular chain along [100] via C—H⋯F interactions; each type of hydrogen bond has graph set graph set R 2 2(8). A similar chain stabilised by similar interactions and also along [100] but, comprising alternating molecules of B and C is found. The latter chains are connected via C—H⋯S interactions, forming a layer with a zigzag topology parallel to (001).
doi:10.1107/S160053681105433X
PMCID: PMC3274981  PMID: 22346926
15.  (E)-2-[(E)-3-(Hy­droxy­imino)­butan-2-yl­idene]-N-methyl­hydrazinecarbothio­amide 
In the title compound, C6H12N4OS, an intra­molecular N—H⋯N hydrogen-bond is present giving rise to an S(5) ring motif. In the crystal, double-stranded chains propagating along [10] are formed via pairs of O—H⋯S and N—H⋯S hydrogen bonds. The chains are further stabilized by C—H⋯S interactions.
doi:10.1107/S1600536811053621
PMCID: PMC3254522  PMID: 22259468
16.  (Z)-2-(5-Methyl-2-oxoindolin-3-yl­idene)-N-phenyl­hydrazinecarbothio­amide 
In the title compound, C16H14N4OS, the dihedral angle between the nine-membered 5-methyl­indolin-2-one ring system and the benzene ring is 10.21 (7)°. Intra­molecular cyclic N—H⋯O and C—H⋯S hydrogen-bonding inter­actions [graph set S(6)] are present within the N—N—C—N chain between the ring systems. In the crystal, mol­ecules form centrosymmetric cyclic dimers through pairs of N—H⋯O hydrogen bonds [graph set R 2 2(8)].
doi:10.1107/S1600536811049154
PMCID: PMC3239102  PMID: 22199950
17.  (Z)-2-(5-Chloro-2-oxoindolin-3-yl­idene)-N-phenyl­hydrazinecarbothio­amide 
In the title compound, C15H11ClN4OS, the dihedral angle between the nine-membered 5-chloro­indolin-2-one ring system and the benzene ring is 10.00 (6)°. Intra­molecular cyclic N—H⋯O and C—H⋯S hydrogen-bonding inter­actions [graph set S(6)] are present in the N—N—C—N chain between the ring systems. In the crystal, mol­ecules form centrosymmetric cyclic dimers through inter­molecular N—H⋯O hydrogen bonds [graph-set R 2 2(8)] and are extended by C—H⋯Cl inter­actions into infinite chains which propagate along [100].
doi:10.1107/S1600536811044199
PMCID: PMC3238816  PMID: 22199669
18.  2-(5,6-Dihydro­benzimidazo[1,2-c]quinazolin-6-yl)-6-eth­oxy­phenol 
In the title compound, C22H19N3O2, the phenol ring forms dihedral angles of 88.93 (10) and 87.95 (12)° with the benzimidazole system and the quinazoline benzene ring, respectively. In the crystal, mol­ecules are linked via O—H⋯N hydrogen bonds into infinite chains along [100]. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring.
doi:10.1107/S1600536811034714
PMCID: PMC3200659  PMID: 22059057
19.  2-(5,6-Dihydro­benzimidazo[1,2-c]quinazolin-6-yl)-5-methyl­phenol 
In the title compound, C21H17N3O, the imidazole ring is essentially planar, with a maximum deviation of 0.009 (1) Å. The mol­ecule is disordered over two sites corresponding to a rotation of approximately 180° with a refined occupancy ratio of 0.9180 (14):0.0820 (14). The central pyrim­idine ring makes dihedral angles of 5.02 (5), 3.97 (5) and 6.28 (5)°, respectively, with the planes of the imidazole and the terminal phenyl rings for the major component; the values for the minor component are 5.8 (7), 5.0 (6) and 8.5 (6)°, respectively. Part of the observed planarity is accounted for in terms of an intra­molecular N—H⋯O hydrogen bond. In the crystal, mol­ecules of the major component are connected by O—H⋯N hydrogen bonds, forming supra­molecular chains along the c axis.
doi:10.1107/S1600536811032673
PMCID: PMC3200579  PMID: 22058979
20.  (E)-2-{[1-Carb­oxy-2-(1H-indol-3-yl)ethyl­iminio]meth­yl}-6-hy­droxy­phenolate 
In the zwitterionic title compound, C18H16N2O4, the dihedral angle between the planes of the benzene and indole rings is 26.38 (10)°. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked through N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds into infinite chains propagating in [010].
doi:10.1107/S1600536811031709
PMCID: PMC3200592  PMID: 22058986
21.  2-(5,6-Dihydro­benzimidazo[1,2-c]quinazolin-6-yl)-5-meth­oxy­phenol 
In the title quinazoline derivative, C21H17N3O2, the benzimidazole unit makes dihedral angles of 8.29 (5) and 81.79 (5)° with the benzene rings of the quinazoline and meth­oxy­phenol units, respectively. The nitro­gen-containing six-membered ring adopts a half-chair conformation. In the crystal, the mol­ecules are linked through O—H⋯N hydrogen bonds into screw chains along the b axis; adjacent chains are further connected by N—H⋯O hydrogen bonds, thereby forming a two-dimensional network lying parallel to the bc plane. Weak C—H⋯π and π⋯π inter­actions with centroid–centroid distances of 3.5258 (8) and 3.7184 (7) Å are present and N⋯O [2.6816 (15) and 3.0519 (15) Å] short contacts also occur.
doi:10.1107/S1600536811034027
PMCID: PMC3200720  PMID: 22058999
22.  2-(5,6-Dihydro­benzimidazo[1,2-c]quinazolin-6-yl)phenol 
The asymmetric unit of the title compound, C20H15N3O, contains two independent mol­ecules, each of which is disordered over two sets of sites corresponding to a rotation of approximately 180° of the dihydro­benzimidazoquinazoline moiety, with refined site occupancies of 0.7479 (13) and 0.2521 (12) for both mol­ecules. The pyrimidine rings are in sofa conformations. In one mol­ecule, the hy­droxy-substituted benzene ring forms dihedral angles of 83.9 (3) and 82.4 (4)° for the major and minor components, respectively, with the mean plane of the benzimidazole ring system. The corres­ponding dihedral angles in the other mol­ecule are 88.31 (14) and 85.8 (6)°. In the crystal, mol­ecules are linked via inter­molecular O—H⋯N and N—H.·O hydrogen bonds into chains along [100].
doi:10.1107/S1600536811030583
PMCID: PMC3200611  PMID: 22058910
23.  (2-{[2-(1H-Benzimidazol-2-yl-κN 3)phen­yl]imino­methyl-κN}-5-methyl­phenolato-κO)chloridozinc(II) 
In the title mononuclear complex, [Zn(C21H16N3O)Cl], the ZnII ion is coordinated in a distorted tetra­hedral geometry by two benzimidazole N atoms and one phenolate O atom from the tridentate Schiff base ligand and a chloride ligand. The benzimidazole ring system forms dihedral angles of 26.68 (9) and 56.16 (9)° with the adjacent benzene ring and the methyl­phenolate group benzene ring, respectively. In the crystal, mol­ecules are linked by N—H⋯Cl hydrogen bonds into chains along [100]. Furthermore, weak C—H⋯O and C—H⋯π inter­actions, in addition to π–π inter­actions with centroid–centroid distances in the range 3.5826 (13)–3.9681 (13) Å, are also observed.
doi:10.1107/S1600536811030170
PMCID: PMC3200787  PMID: 22065469
24.  (E)-2-[(2,4-Dihy­droxy­benzyl­idene)aza­nium­yl]-3-(1H-indol-3-yl)propano­ate monohydrate 
In the zwitterionic title compound, C18H16N2O4·H2O, the dihedral angle between the planes of the benzene and indole rings is 39.20 (8)°. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, inter­molecular hy­droxy and water O—H⋯O(carboxyl­ate) and N+—H⋯O(carboxyl­ate) and indole N—H⋯O(water) hydrogen bonds give a three-dimensional structure.
doi:10.1107/S1600536811028200
PMCID: PMC3213555  PMID: 22091132
25.  [2-(1H-Benzimidazol-2-yl-κN 3)aniline-κN]dichloridozinc 
In the title benzimidazole mononuclear complex, [ZnCl2(C13H11N3)], the ZnII ion is four-coordinated in a distorted tetra­hedral geometry by an imidazole N, an amino N and two Cl atoms. The dihedral angle between the benzimidazole and benzene rings is 9.57 (1)°. In the crystal, mol­ecules are linked by weak N—H⋯Cl hydrogen bonds into layers parallel to the bc plane. π–π inter­actions with centroid–centroid distances in the range 3.4452 (8)–3.8074 (8) Å are also observed.
doi:10.1107/S1600536811026572
PMCID: PMC3212144  PMID: 22090846

Results 1-25 (65)