scholarly journals Hydrogen-bonding patterns in 5-fluorocytosine–melamine co-crystal (4/1)

2016 ◽  
Vol 72 (4) ◽  
pp. 552-555 ◽  
Author(s):  
Marimuthu Mohana ◽  
Packianathan Thomas Muthiah ◽  
Liurukara D. Sanjeewa ◽  
Colin D. McMillen
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
The Other ◽  
Amino Group ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Twofold Axis ◽  
Ring Motif

The asymmetric unit of the title compound, 4C4H4FN3O·C3H6N6, comprises of two independent 5-fluorocytosine (5FC) molecules (AandB) and one half-molecule of melamine (M). The other half of the melamine molecule is generated by a twofold axis. 5FC moleculesAandBare linked through two different homosynthons [R22(8) ring motif]; one is formedviaa pair of N—H...O hydrogen bonds and the secondviaa pair of N—H...N hydrogen bonds. In addition to this pairing, the O atoms of 5FC moleculesAandBinteract with the N2 amino group on both sides of the melamine molecule, forming aDDAAarray of quadruple hydrogen bonds and generating a supramolecular pattern. The 5FC (moleculesAandB) and two melamine molecules interactviaN—H...O, N—H...N and N—H...O, N—H...N, C—H...F hydrogen bonds formingR66(24) andR44(15) ring motifs. The crystal structure is further strengthened by C—H...F, C—F...π and π–π stacking interactions.

scholarly journals N-[(2-Chlorophenyl)sulfonyl]-2-methoxybenzamide

2013 ◽  
Vol 69 (11) ◽  
pp. o1716-o1716
Author(s):  
S. Sreenivasa ◽  
B. S. Palakshamurthy ◽  
E Suresha ◽  
J. Tonannavar ◽  
Yenagi Jayashree ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Benzene Rings ◽  
Ring Motif

The title compound, C14H12ClNO4S, crystallizes with two molecules in the asymmetric unit. The dihedral angles between the benzene rings are 89.68 (1) (molecule 1) and 82.9 (1)° (molecule 2). In each molecule, intramolecular N—H...O hydrogen bonds between the amide H atom and the methoxy O atom generateS(6) loops. In the crystal, molecule 2 is linked into inversion dimers through pairs of C—H...O interactions, forming anR22(8) ring motif. Molecules 1 and 2 are further linked along theb-axis direction through C—H...π interactions. The crystal structure is further stabilized by several π–π stacking interactions [centroid–centroid separations = 3.7793 (1), 3.6697 (1) and 3.6958 (1) Å], thus generating a three-dimensional architecture.

scholarly journals Crystal structure of bis(prop-2-yn-1-yl) 5-nitroisophthalate

2015 ◽  
Vol 71 (6) ◽  
pp. o435-o435
Author(s):  
K. S. Ezhilarasi ◽  
Sivasamy Selvarani ◽  
Perumal Rajakumar ◽  
B. K. Revathi ◽  
G. Usha
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Benzene Ring ◽  
Title Compound ◽  
The Other ◽  
Rotation Symmetry ◽  
Twofold Axis ◽  
Compound C ◽  
Ring Motif

The whole molecule of the title compound, C14H9NO6, is generated by twofold rotation symmetry; the twofold axis bisects the nitro group and the benzene ring. The nitro group is inclined to the benzene ring by 14.42 (9)°. The prop-2-yn-1-yl groups are inclined to the benzene ring by 13 (2)° and to each other by 24 (3)°; one directed above the plane of the benzene ring and the other below. In the crystal, molecules are linkedviapairs of C—H...O hydrogen bonds, forming inversion dimers with anR22(18) ring motif. The dimers are linked by further C—H...O hydrogen bonds, forming sheets lying parallel to (100).

3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one

2006 ◽  
Vol 62 (4) ◽  
pp. o1319-o1320 ◽  
Author(s):  
Min-Hui Cao ◽  
Sheng-Zhen Xu ◽  
Yang-Gen Hu
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Benzene Ring ◽  
Title Compound ◽  
Thiophene Ring ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Compound C ◽  
Π Stacking ◽  
Independent Molecules

The title compound, C15H16N2O2S, contains a five-membered thiophene ring fused to a benzene ring and a substituted pyrimidinone ring. All three rings in each of the independent molecules of the asymmetric unit lie in approximately the same plane. The crystal structure is stabilized by intermolecular C—H...O hydrogen bonding and π–π stacking interactions.

scholarly journals Crystal structure ofN,N′-dibenzyl-3,3′-dimethoxybenzidine

2018 ◽  
Vol 74 (3) ◽  
pp. 271-274
Author(s):  
Hansu Im ◽  
Jineun Kim ◽  
Changeun Sim ◽  
Tae Ho Kim
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Schiff Base ◽  
Hydrogen Bonds ◽  
Dft Calculations ◽  
Title Compound ◽  
Condensation Reaction ◽  
Asymmetric Unit ◽  
One Dimensional ◽  
Acidic Conditions

The title compound, (systematic name:N,N′-dibenzyl-3,3′-dimethoxy-1,1′-biphenyl-4,4′-diamine), C28H28N2O2, was synthesized by the reduction of a Schiff base preparedviaa condensation reaction betweeno-dianisidine and benzaldehyde under acidic conditions. The molecule lies on a crystallographic inversion centre so that the asymmetric unit contains one half-molecule. The biphenyl moiety compound is essentially planar. Two intramolecular N—H...O hydrogen bonds occur. The dihedral angle between the terminal phenyl and phenylene rings of a benzidine unit is 48.68 (6)°. The methylene C atom of the benzyl group is disordered over two sets of sites, with occupancy ratio 0.779 (18):0.221 (18). In the crystal, molecules are connected by hydrogen bonding betweeno-dianisidine O atoms and H atoms of the terminal benzyl groups, forming a one-dimensional ladder-like structure. In the data from DFT calculations, the central biphenyl showed a twisted conformation.

scholarly journals Crystal structure ofN-carbamothioyl-2-methylbenzamide

2015 ◽  
Vol 71 (6) ◽  
pp. o425-o425 ◽  
Author(s):  
Farook Adam ◽  
Nadiah Ameram ◽  
Wai Mun Tan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Aromatic Ring ◽  
Dihedral Angle ◽  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Compound C

There are two molecules in the asymmetric unit of the title compound, C9H10N2OS. In one, the dihedral angle between the aromatic ring and the carbamothioyl group is 52.31 (7)° and in the other it is 36.16 (6)°. Each molecule features an intramolecular N—H...O hydrogen bond, which generates anS(6) ring and the O and S atoms have anantidisposition. In the crystal, molecules are linked by N—H...S and N—H...O hydrogen bonds, generating separate [130] and [1-30] infinite chains. Weak C—H...O and C—H...S interactions are also observed.

scholarly journals N-Methyl-N-nitroso-p-toluenesulfonamide

2014 ◽  
Vol 70 (7) ◽  
pp. o782-o782
Author(s):  
Kartik Rai ◽  
Vincent Wu ◽  
Priya Gupta ◽  
David A. Laviska ◽  
Benny C. Chan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Methyl Groups ◽  
Stacking Interactions ◽  
Aromatic Rings ◽  
Compound C ◽  
Π Stacking ◽  
Centroid Distance

The crystal structure of the title compound, C8H10N2O3S, displays predominant C—H...O hydrogen-bonding and π–π stacking interactions. The hydrogen bonds are between the O atoms of the sulfonyl group and H atoms on methyl groups. The π–π stacking interactions occur between adjacent aromatic rings, with a centroid–centroid distance of 3.868 (11) Å. These interactions lead to the formation of chains parallel to (101).

scholarly journals Crystal structure of 2,4,6-trimethylbenzoic anhydride

2017 ◽  
Vol 73 (11) ◽  
pp. 1735-1738
Author(s):  
Michael A. Land ◽  
Katherine N. Robertson ◽  
Jason A. C. Clyburne
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
The Other ◽  
Asymmetric Unit ◽  
Aromatic Rings ◽  
Rotation Symmetry ◽  
Compound C ◽  
Benzoic Anhydride ◽  
Ether Solution

The title compound, C20H22O3, was formed in the reaction between 2,4,6-trimethylbenzoic acid andN,N-diisopropylethylamine in the presence of 1,3-dichloro-1,3-bis(dimethylamino)propenium hydrogen dichloride, and was recrystallized from diethyl ether solution. It is the first exclusively alkyl-substituted benzoic anhydride to have been structurally characterized. The asymmetric unit consists of a half molecule, the other half of which is generated by twofold rotation symmetry; the dihedral angle between the symmetry-related aromatic rings is 54.97 (3)°. The geometric parameters of the aromatic ring are typical of those for 2,4,6-trimethylphenyl substituted groups. The C=O and C—O bond lengths are 1.1934 (12) and 1.3958 (11) Å, respectively, and the angle between these three atoms (O=C—O) is 121.24 (9)°. In the crystal, molecules are linked by weak C—H...O hydrogen bonds and C—H...π interactions. The packing features wavy chains that extend parallel to [001].

scholarly journals Crystal structure of 8-(4-methylphenyl)-2′-deoxyadenosine hemihydrate

2018 ◽  
Vol 74 (1) ◽  
pp. 1-5 ◽  
Author(s):  
Ajaykumar V. Ardhapure ◽  
Yogesh S. Sanghvi ◽  
Yulia Borozdina ◽  
Anant Ramakant Kapdi ◽  
Carola Schulzke
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Water Molecule ◽  
Title Compound ◽  
Crystal Packing ◽  
The Other ◽  
Independent Molecule ◽  
Asymmetric Unit ◽  
Solvent Water ◽  
Independent Molecules

In the asymmetric unit, equalling the unit cell (triclinic,P1,Z= 1), two molecules of the title compound, 8-(4-methylphenyl)-D-2′-deoxyadenosine, C17H19N5O3, are present, with distinct conformations of the two sugar moieties, together with one solvent water molecule. All three ribose O atoms are involved in hydrogen bonding and the crystal packing is largely determined by hydrogen-bonding or hydrogen–heteroatom interactions (O—H...O, O—H...N, N—H...O, C—H...O and C—H...N) with one independent molecule directly linked to four neighbouring molecules and the other molecule directly linked to six neighbouring molecules. The two independent molecules of the asymmetric unit display three weak intramolecular C—H-to-heteroatom contacts, two of which are very similar despite the different conformations of the deoxyribosyl moieties. The aromatic ring systems of both molecules are in proximity to each other and somehow aligned, though not coplanar. The absolute structures of the two molecules were assumed with reference to the reactant 8-bromo-D-2′-deoxyadenosine as they could not be determined crystallographically.

scholarly journals Crystal structure ofmeso-3,3′-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4H-1,3-thiazin-4-one)

2018 ◽  
Vol 74 (10) ◽  
pp. 1497-1499
Author(s):  
Hemant P. Yennawar ◽  
Quentin J. Moyer ◽  
Lee J. Silverberg
Keyword(s):  
Crystal Structure ◽  
Carbon Atom ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Phenyl Ring ◽  
Hydrophobic Interactions ◽  
The Other ◽  
Asymmetric Unit ◽  
Phenyl Rings ◽  
Thiazine Ring

The crystal structure of the title compound –meso-C26H24N2O2S2with two stereocenters – has half the molecule in the asymmetric unit with the other half generated by a crystallographic center of inversion. The thiazine ring is in a conformation that is between half-chair and envelope [θ = 52.51 (17)°]. The phenyl ring on the 2-carbon atom of the thiazine ring is pseudo-axial. The central phenyl ring of the molecule is close to orthogonal to the phenyl rings on either side with an angle of 76.85 (11)° between those planes. In the crystal, pairwise, weak C—H...O hydrogen bonds between the central phenyl ring and the oxygen atoms of neighboring molecules result in continuous strips propagating along thea-axis direction. Hydrophobic interactions of the C—H...π type are also observed.

Bis(2,2′-bipyridine){3,8-bis[2-(4-tolyl)ethynyl]-1,10-phenanthroline}ruthenium(II) bis(hexafluorophosphate)

2006 ◽  
Vol 62 (5) ◽  
pp. m980-m982 ◽  
Author(s):  
Michito Shiotsuka ◽  
Yasuhiro Inui ◽  
Mitsuhiro Ito ◽  
Satoru Onaka ◽  
Tomoji Ozeki ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Stacking Interactions ◽  
Asymmetric Unit ◽  
Distorted Octahedral Environment ◽  
Octahedral Environment ◽  
Π Stacking ◽  
Distorted Octahedral

The asymmetric unit of the title compound, [Ru(C10H8N2)2(C30H20N2)](PF6)2, contains a monomeric [Ru(bpy)2(dtephen)] cation {bpy is 2,2′-bipyridine and dtephen is 3,8-bis[2-(4-tolyl)ethynyl]-1,10-phenanthroline} and two hexafluorophosphate anions. The ruthenium(II) ion is in a distorted octahedral environment coordinated by two bpy ligands and one dtephen ligand. The dtephen ligand is almost planar. π–π stacking interactions and C—H...F hydrogen bonds are observed in the crystal structure.

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