scholarly journals Crystal structure of a nucleoside model for the interstrand cross-link formed by the reaction of 2′-deoxyguanosine and an abasic site in duplex DNA

2016 ◽  
Vol 72 (5) ◽  
pp. 624-627 ◽  
Author(s):  
Michael J. Catalano ◽  
Kasi Viswanatharaju Ruddraraju ◽  
Charles L. Barnes ◽  
Kent S. Gates
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Abasic Site ◽  
Cross Link ◽  
Hydrogen Bonding Interactions ◽  
Independent Molecules

The title compound, 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-{[(2R,4S,5R)-4-methoxy-5-(methoxymethyl)tetrahydrofuran-2-yl]amino}-1H-purin-6(9H)-one, C17H25N5O7, crystallizes with two independent molecules (AandB) in the asymmetric unit. In the crystal, the guanosine moieties of moleculesAandBare linked by N—H...N and O—H...N hydrogen-bonding interactions, forming ribbons which are stacked to form columns along [100]. These columns are then linked by O—H...O hydrogen bonds between the ribose moieties and numerous C—H...O interactions to complete the three-dimensional structure.

scholarly journals Crystal structure ofN-(quinolin-6-yl)hydroxylamine

2014 ◽  
Vol 70 (11) ◽  
pp. 322-324 ◽  
Author(s):  
Anuruddha Rajapakse ◽  
Roman Hillebrand ◽  
Sarah M. Lewis ◽  
Zachary D. Parsons ◽  
Charles L. Barnes ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules ◽  
A Minor

The title compound, C9H8N2O, crystallized with four independent molecules in the asymmetric unit. The four molecules are linkedviaone O—H...N and two N—H...N hydrogen bonds, forming a tetramer-like unit. In the crystal, molecules are further linked by O—H...N and N—H...O hydrogen bonds forming layers parallel to (001). These layers are linkedviaC—H...O hydrogen bonds and a number of weak C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a minor twin component of 0.319.

scholarly journals Crystal structure of 3,13-dimethoxy-5,6,10,11-tetrahydrofuro[3,4-i][5]helicene-7,9-dione

2014 ◽  
Vol 70 (11) ◽  
pp. 418-420 ◽  
Author(s):  
Thanasat Sooksimuang ◽  
Siriporn Kamtonwong ◽  
Waraporn Parnchan ◽  
Laongdao Kangkaew ◽  
Somboon Sahasithiwat
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Layered Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Three Dimensional Structure ◽  
Compound C ◽  
Independent Molecules

The title compound, C26H20O5, crystallizes with two independent molecules (AandB) in the asymmetric unit, which differ primarily in the location of the –OCH3groups. In the crystal, the molecules form a layered structure parallel to (10-1) by C—H...O hydrogen-bonded networks. Adjacent layers are also linked by further C—H...O hydrogen bonds, forming a three-dimensional structure.

scholarly journals Crystal structure of 2-methyl-4-[(thiophen-2-yl)methylidene]-1,3-oxazol-5(4H)-one

2015 ◽  
Vol 71 (2) ◽  
pp. o123-o124 ◽  
Author(s):  
Preetika Sharma ◽  
K. N. Subbulakshmi ◽  
B. Narayana ◽  
K. Byrappa ◽  
Rajni Kant
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Π Interactions ◽  
Compound C ◽  
Independent Molecules ◽  
The Individual

The asymmetric unit of the title compound, C9H7NO2S, contains two crystallographically independent molecules (AandB). Both molecules are almost planar [maximum deviations = 0.047 (1) and 0.090 (1) Å, respectively, for the S atoms] with the oxazole and thiophene rings being inclined to one another by 2.65 (16)° in moleculeAand by 4.55 (15)° in moleculeB. In the crystal, the individual molecules are linkedviaC—H...O hydrogen bonds, forming –A–B–A–B– chains along the [10-1] direction. The chains are linkedviaC—H...π and π–π interactions [intercentroid distances = 3.767 (2) and 3.867 (2) Å] involving inversion-related oxazole and thiophene rings in both molecules, forming a three-dimensional structure.

scholarly journals Crystal structure of (1Z,2E)-cinnamaldehyde oxime

2015 ◽  
Vol 71 (12) ◽  
pp. o1063-o1064
Author(s):  
Bernhard Bugenhagen ◽  
Nuha Al Soom ◽  
Yosef Al Jasem ◽  
Thies Thiemann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Oxime Group ◽  
Asymmetric Unit ◽  
Compound C ◽  
Independent Molecules

The title compound, C9H9NO, crystallized with two independent molecules (AandB) in the asymmetric unit. The conformation of the two molecules differs slightly with the phenyl ring in moleculeA, forming a dihedral angle of 15.38 (12)° with the oxime group (O—N=C), compared to the corresponding angle of 26.29 (11)° in moleculeB. In the crystal, theAandBmolecules are linked head-to-head by O—H...N hydrogen bonds, forming –A–B–A–B– zigzag chains along [010]. Within the chains and between neighbouring chains there are C—H...π interactions present, forming a three-dimensional structure.

scholarly journals Crystal structure of 2-[(3aS,6R)-3,3,6-trimethyl-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]thiazol-4(5H)-one

2016 ◽  
Vol 72 (3) ◽  
pp. 334-336
Author(s):  
Abdellah N'ait Ousidi ◽  
My Youssef Ait Itto ◽  
Aziz Auhmani ◽  
Abdelkhalek Riahi ◽  
Jean-Claude Daran ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Ring System ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The title compound, C13H19N3OS, is a new thiazolidin-4-one derivative prepared and isolated as the pure (3aS,6R)-diastereisomer from (R)-thiosemicarbazone pulegone. It crystallized with two independent molecules (AandB) in the asymmetric unit. The compound is composed of a hexhydroindazole ring system (viz.a five-membered dihydropyrazole ring fused to a cyclohexyl ring) with a thiazole-4-one ring system attached to one of the pyrazole N atoms (at position 2). The overall geometry of the two molecules differs slightly, with the mean planes of the pyrazole and thiazole rings being inclined to one another by 10.4 (1)° in moleculeAand 0.9 (1)° in moleculeB. In the crystal, theAandBmolecules are linkedviaC—H...O hydrogen bonds, forming slabs parallel to theabplane. There are C—H...π interactions present within the layers, and between the layers, so forming a three-dimensional structure.

scholarly journals Crystal structure of ethyl 1′,5-dimethyl-2′′,3-dioxo-3H-dispiro[benzo[b]thiophene-2,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate

2015 ◽  
Vol 71 (3) ◽  
pp. o152-o153
Author(s):  
R. Raja ◽  
J. Govindaraj ◽  
M. Suresh ◽  
R. Raghunathan ◽  
A. SubbiahPandi
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Pyrrolidine Ring ◽  
Compound C ◽  
The Mean ◽  
Independent Molecules

The title compound, C23H22N2O4S, crystallized with two independent molecules (AandB) in the asymmetric unit. They have very similar conformations with the pyrrolidine ring having a twisted conformation, on the Cspiro—Cspirobond, in both molecules. In moleculeA, the mean planes of the benzothiophene and indoline ring systems are inclined to the mean plane of the pyrrolidine ring by 87.59 (10) and 84.51 (11)°, respectively, and to one another by 72.69 (7)°. The corresponding angles in moleculeBare 87.15 (10), 84.58 (10) and 72.07 (7)°, respectively. In the crystal, theAandBmolecules are linked to one another by two N—H...O hydrogen bonds, forming a dimer. These dimers are linkedviaC—H...O hydrogen bonds, forming a three-dimensional structure.

scholarly journals Crystal structure of tetrakis(isonicotinamide-κN)bis(thiocyanato-κN)cobalt(II)–isonicotinamide–ethanol (1/2/1)

2016 ◽  
Vol 72 (8) ◽  
pp. 1077-1080 ◽  
Author(s):  
Tristan Neumann ◽  
Inke Jess ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Solvent Molecule ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Solvent Molecules

The asymmetric unit of the title compound, [Co(NCS)2(C6H6N2O)4]·2C6H6N2O·C2H5OH, comprises one CoIIcation, two thiocyanate anions, four coordinating and two solvent isonicotinamide molecules and one ethanol solvent molecule. The CoIIcations are octahedrally coordinated by four N-coordinating isonicotinamide ligands and two terminally N-bonded thiocyanate anions. These discrete complexes are linked by intermolecular N—H...O and N—H...S hydrogen-bonding interactions into a three-dimensional network. The two isonicotinamide and the ethanol solvent molecules are embedded in channels of this network and are linked through further N—H...O and N—H...N hydrogen bonds to the network. The ethanol solvent molecule is disordered over two sets of sites (occupancy ratio 0.6:0.4).

scholarly journals Crystal structure of a photobiologically active furanocoumarin fromArtemisia reticulata

2016 ◽  
Vol 72 (4) ◽  
pp. 463-466
Author(s):  
A. K. Bauri ◽  
Sabine Foro ◽  
Nhu Quynh Nguyen Do
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
The Mean ◽  
Independent Molecules

The title furanocoumarin, C14H12O4[systematic name: 9-hydroxy-2-(prop-1-en-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one], crystallizes with two independent molecules (AandB) in the asymmetric unit. The two molecules differ essentially in the orientation of the propenyl group with respect to the mean plane of the furanocoumarin moiety; the O—C(H)—C=C torsion angle is 122.2 (7)° in moleculeAand −10.8 (11)° in moleculeB. In the crystal, theAandBmolecules are linkedviaO—H...O hydrogen bonds, forming zigzag –A–B–A–B– chains propagating along [001]. The chains are reinforced by bifurcated C—H...(O,O) hydrogen bonds, forming ribbons which are linkedviaC—H...π and π–π interactions [intercentroid distance = 3.602 (2) Å], forming a three-dimensional structure.

scholarly journals Crystal structure of bis(4-benzoylpyridine-κN)bis(methanol-κO)bis(thiocyanato-κN)nickel(II) methanol monosolvate

2019 ◽  
Vol 75 (2) ◽  
pp. 299-303 ◽  
Author(s):  
Carsten Wellm ◽  
Christian Näther
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Powder Diffraction ◽  
Three Dimensional ◽  
Asymmetric Unit ◽  
X Ray ◽  
Hydrogen Bonding Interactions ◽  
Dimensional Network ◽  
Pure Phase

The asymmetric unit of the title compound, [Ni(NCS)2(C12H9NO)2(CH3OH)2]·CH3OH, comprises one NiII cation, two thiocyanate anions, two 4-benzoylpyridine coligands, two coordinating, as well as one non-coordinating methanol molecule. The NiII cation is coordinated by two terminally N-bonded thiocyanate anions, the N atoms of two 4-benzoylpyridine coligands and the O atoms of two methanol ligands within a slightly distorted octahedron. Individual complexes are linked by intermolecular O—H...S hydrogen bonding into chains parallel to [010] that are further connected into layers parallel to (10\overline{1}) by C—H...S hydrogen bonds. Additional C—H...O hydrogen-bonding interactions lead to the formation of a three-dimensional network that limits channels extending parallel to [010] in which the non-coordinating methanol molecules are located. They are hydrogen-bonded to the coordinating methanol molecules. X-ray powder diffraction revealed that the compound could not be prepared as a pure phase.

scholarly journals Crystal structure ofN-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide hemihydrate

2015 ◽  
Vol 71 (3) ◽  
pp. o171-o172
Author(s):  
Mehmet Akkurt ◽  
Kyle S. Knight ◽  
Shaaban K. Mohamed ◽  
Bahgat R. M. Hussein ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Pyridine Ring ◽  
Three Dimensional ◽  
Interplanar Distance ◽  
Dimensional Structure ◽  
Asymmetric Unit ◽  
Compound C ◽  
Centroid Distance ◽  
Independent Molecules

The title compound, C9H10N4OS·0.5H2O, crystallizes with two independent molecules (AandB) in the asymmetric unit, together with a water molecule of crystallization. The acetamide moiety, which has an extended conformation, is inclined to the pyridine ring by 7.95 (16)° in moleculeAand by 1.77 (16)° in moleculeB. In the crystal, theAandBmolecules are linked by two N—H...Ocarbonylhydrogen bonds, forming a dimer. The dimers are linkedviaN—H...N hydrogen bonds, forming ribbons that are linked by N—H...Owaterhydrogen bonds to form sheets parallel to (110). The sheets are linked by O—H...N hydrogen bonds, forming slabs, and between the slabs there are weak slipped parallel π–π interactions [inter-centroid distance = 3.734 (2) Å, interplanar distance = 3.3505 (11) Å and slippage = 1.648 Å], forming a three-dimensional structure.

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