scholarly journals Crystal structure of 2′-hydroxyacetophenone 4-methylthiosemicarbazide

2015 ◽  
Vol 71 (4) ◽  
pp. o244-o245
Author(s):  
Junita Jamsari ◽  
Nur Fatihah Abas ◽  
Thahira Begum S. A. Ravoof ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Organic Molecule ◽  
Side Chain ◽  
Water Molecules ◽  
Ethyl Group

In the organic molecule of the title hydrate, C11H15N3OS·H2O, {systematic name: 3-ethyl-1-{(E)-[1-(2-hydroxyphenyl)ethylidene]amino}thiourea monohydrate}, a dihedral angle of 5.39 (2)° is formed between the hydroxybenzene ring and the non-H atoms comprising the side chain (r.m.s. deviation = 0.0625 Å), with the major deviation from planarity noted for the terminal ethyl group [the C—N—C—C torsion angle = −172.17 (13)°]. The N—H H atoms aresynand an intramolecular hydroxy–imine O—H...N hydrogen bond is noted. In the crystal, the N-bonded H atoms form hydrogen bonds to symmetry-related water molecules, and the latter form donor interactions with the hydroxy O atom and with a hydroxybenzene ring, forming a O—H...π interaction. The hydrogen bonding leads to supramolecular tubes aligned along thebaxis. The tubes are connected into layersviaC—H...O interactions, and these stack along thecaxis with no directional interactions between them.

scholarly journals Crystal structure of 3-methylpyridine-2-carbaldehyde 4-methylthiosemicarbazone monohydrate

2015 ◽  
Vol 71 (4) ◽  
pp. o253-o254
Author(s):  
Nur Shuhada Mohd Mokhtaruddin ◽  
Thahira Begum S. A. Ravoof ◽  
Mohamed Ibrahim Mohamed Tahir ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Pyridine Ring ◽  
Organic Molecule ◽  
Water Molecules ◽  
Specific Interactions ◽  
Axis Direction

In the title hydrate, C9H12N4S·H2O (systematic name: 3-methyl-1-{(E)-[(3-methylpyridin-2-yl)methylidene]amino}thiourea monohydrate), a small twist is noted between the pyridine ring and the rest of the organic molecule [dihedral angle = 6.96 (5)°]. The imine and pyridine N atoms aresyn, and the amine H atoms areanti. The latter arrangement allows for the formation of an intramolecular N—H...N(imine) hydrogen bond. Both the N-bonded H atoms form hydrogen bonds to symmetry-related water molecules, and the latter forms O—H hydrogen bonds with the pyridine N and thione S atoms. These interactions lead to supramolecular layers that stack along thea-axis direction with no specific interactions between them.

scholarly journals Crystal structure of (E)-4-hydroxy-N′-(3-hydroxybenzylidene)benzohydrazide monohydrate

2014 ◽  
Vol 70 (9) ◽  
pp. o891-o892 ◽  
Author(s):  
William T. A. Harrison ◽  
John Nicolson Low ◽  
James L. Wardell
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Hydroxy Group ◽  
Torsion Angle ◽  
Organic Molecules ◽  
Water Molecules ◽  
Inversion Symmetry ◽  
Aromatic Rings

In the title benzohydrazide hydrate, C14H12N2O3·H2O, the dihedral angle between the aromatic rings is 58.11 (6)° and the C=O and N—H groups adopt anantiorientation. The main twist in the molecule occurs about the C(=O)—Car(ar = aromatic) bond, with an N—C(=O)—Car—Cartorsion angle of −43.5 (2)°. In the crystal, the components are linked by N—H...O, O—H...N and O—H...O hydrogen bonds. These interactions generate [10-1] chains, with adjacent organic molecules linked by inversion symmetry generating either pairs of N—H...O links [R22(16) loops] or pairs of O—H...O links [R22(20) loops]. Pairs of water molecules are located in theR22(20) loops and form their own O—H...O and O—H...N hydrogen bonds to adjacent organic molecules in the chain. Finally, an interchain O—H...O hydrogen-bond link from the 4-hydroxy group generates (010) sheets.

scholarly journals Crystal structure and hydrogen bonding in the water-stabilized proton-transfer salt brucinium 4-aminophenylarsonate tetrahydrate

2016 ◽  
Vol 72 (5) ◽  
pp. 751-755 ◽  
Author(s):  
Graham Smith ◽  
Urs D. Wermuth
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Network Structure ◽  
Three Dimensional ◽  
Water Molecules ◽  
Arsanilic Acid ◽  
Dimensional Network

In the structure of the brucinium salt of 4-aminophenylarsonic acid (p-arsanilic acid), systematically 2,3-dimethoxy-10-oxostrychnidinium 4-aminophenylarsonate tetrahydrate, (C23H27N2O4)[As(C6H7N)O2(OH)]·4H2O, the brucinium cations form the characteristic undulating and overlapping head-to-tail layered brucine substructures packed along [010]. The arsanilate anions and the water molecules of solvation are accommodated between the layers and are linked to them through a primary cation N—H...O(anion) hydrogen bond, as well as through water O—H...O hydrogen bonds to brucinium and arsanilate ions as well as bridging water O-atom acceptors, giving an overall three-dimensional network structure.

scholarly journals 2-(Trimethylazaniumyl)ethyl hydrogen phosphate (phosphocholine) monohydrate

2014 ◽  
Vol 70 (5) ◽  
pp. o549-o549
Author(s):  
Yohsuke Nikawa ◽  
Kyoko Fujita ◽  
Keiichi Noguchi ◽  
Hiroyuki Ohno
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Title Compound ◽  
Water Molecules ◽  
Zigzag Chain ◽  
Hydrogen Phosphate ◽  
Compound C ◽  
Phosphate Groups

In the crystal structure of the title compound, C5H14NO4P·H2O, the zwitterionic phosphocholine molecules are connected by an O—H...O hydrogen bond between the phosphate groups, forming a zigzag chain along theb-axis direction. The chains are further connected through O—H...O hydrogen bonds involving water molecules, forming a layer parallel to (101). Three and one C—H...O interactions are also observed in the layer and between the layers, respectively. The conformation of the N—C—C—O backbone isgauchewith a torsion angle of −75.8 (2)°

scholarly journals Crystal structure of 4-bromo-2-[(E)-N-(2,2,6,6-tetramethylpiperidin-4-yl)carboximidoyl]phenol dihydrate

2015 ◽  
Vol 71 (5) ◽  
pp. o349-o350
Author(s):  
Joel T. Mague ◽  
Shaaban K. Mohamed ◽  
Mehmet Akkurt ◽  
Antar A. Abdelhamid ◽  
Mustafa R. Albayati
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Organic Molecule ◽  
Organic Molecules ◽  
Chair Conformation ◽  
Piperidine Ring ◽  
Water Molecules ◽  
Equatorial Orientation

In the title hydrate, C16H23BrN2O·2H2O, the organic molecule features a strong intramolecular O—H...N hydrogen bond. The piperidine ring, in addition, adopts a chair conformation with the exocyclic C—N bond in an equatorial orientation. The water molecules of crystallization are disordered (each over two sets of sites with half occupancy. In the crystal, they associate into corrugated (100) sheets of (H2O)4tetramers linked by O—H...O hydrogen bonds. The organic molecules, in turn, are arranged at both sides of these sheets, linked by water–piperidine O—H...N hydrogen bonds.

scholarly journals 6-[(2-Methylphenyl)sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione

2014 ◽  
Vol 70 (7) ◽  
pp. o768-o769 ◽  
Author(s):  
Nadia G. Haress ◽  
Hazem A. Ghabbour ◽  
Ali A. El-Emam ◽  
C. S. Chidan Kumar ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Three Dimensional ◽  
Dione Derivative ◽  
Dimensional Network ◽  
A Chain ◽  
Ring Motif

In the title pyrimidine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 77.81 (10)°. The molecule is twisted about the Cp—S (p = pyrimidine) bond, with a C—S—C—N torsion angle of −59.01 (17)°. An intramolecular C—H...S hydrogen bond generates anS(5) ring motif. In the crystal, bifurcated acceptor N—H...O and C—H...O hydrogen bonds generate inversion-related dimers incorporatingR21(9) andR22(8) loops. These dimers are connected into a chain extending along thea-axis direction by a second pair of inversion-related N—H...O hydrogen bonds, forming anotherR22(8) loop. The crystal structure is further stabilized by weak intermolecular C—H...π interactions, generating a three-dimensional network.

scholarly journals 1-Methyl-4-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]pyridinium 4-bromobenzenesulfonate monohydrate

2013 ◽  
Vol 69 (11) ◽  
pp. o1623-o1624 ◽  
Author(s):  
Suchada Chantrapromma ◽  
Pumsak Ruanwas ◽  
Boonwasana Jindawong ◽  
Hoong-Kun Fun
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Water Molecules ◽  
Π Interactions ◽  
Hydrated Salt ◽  
Benzene Rings ◽  
Methoxy Substituent

In the title hydrated salt, C15H16NO2+·C6H4BrO3S−·H2O, the cation exists in anEconformation with respect to the ethenyl bond and is almost planar, with a dihedral angle of 2.62 (12)° between the planes of the pyridinium and benzene rings. The methoxy substituent deviates slightly from the plane of its attached benzene ring [Cmethyl—O—C—C torsion angle = −11.6 (6)°]. In the crystal, the cations, anion and water molecules are linked together into chains along [010] by O—H...O hydrogen bonds and weak C—H...O interactions. There is a short Br...O contact [3.029 (2) Å]. The crystal structure also features C—H...π interactions involving the benzene ring of the anion.

scholarly journals Crystal structure of diethyl 2-acetoxy-2-[3-(4-nitrophenyl)-3-oxo-1-phenylpropyl]malonate

2016 ◽  
Vol 72 (2) ◽  
pp. 257-260
Author(s):  
Nóra Veronika May ◽  
Gyula Tamás Gál ◽  
Zsolt Rapi ◽  
Péter Bakó
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Side Chain ◽  
Compound C ◽  
Side Chain Conformation ◽  
Graph Set ◽  
Aromatic Ring Interactions

In the racemic title compound, C24H25NO9, the dihedral angle between the planes of the two benzene-ring systems is 80.16 (6)°, while the side-chain conformation is stabilized by a methylene–carboxyl C—H...O hydrogen bond. Weak intermolecular C—H...O hydrogen bonds form inversion dimers [graph setR22(16)] which are linked into chains extending alonga. Further C—H...O hydrogen bonding extends the structure alongbthrough cyclicR22(10) motifs. Although no π–π aromatic ring interactions are present in the structure, C—H...π ring interactions acrosscgenerate an overall three-dimensional supramolecular structure.

Bis(adeninium) chloranilate dihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. o4433-o4433 ◽  
Author(s):  
Kazuma Gotoh ◽  
Rie Ishikawa ◽  
Hiroyuki Ishida
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Title Compound ◽  
Three Dimensional ◽  
Water Molecules ◽  
Hydrogen Bonding Network

In the crystal structure of the title compound, 2C5H6N5 +·C6Cl2O4 2−·2H2O, two adeninium cations, one chloranilate dianion and two water molecules are held together by O—H...O, N—H...O, O—H...Cl and C—H...O hydrogen bonds, forming a centrosymmetric unit. The chloranilate dianion resides on an inversion centre. The anion and two cations are approximately coplanar, the dihedral angle between the planes of the adeninium cation and the chloranilate dianion being 3.25 (3)°. The crystal structure is stabilized by inter-unit N—H...N, N—H...O, N—H...Cl and O—H...N hydrogen bonds, forming a three-dimensional hydrogen-bonding network.

scholarly journals Crystal structure of 7,8-benzocoumarin-4-acetic acid

2015 ◽  
Vol 71 (8) ◽  
pp. o617-o618
Author(s):  
R. Ranga Swamy ◽  
Ramakrishna Gowda ◽  
K. V. Arjuna Gowda ◽  
Mahantesha Basanagouda
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Torsion Angle ◽  
Ring System ◽  
Side Chain ◽  
Acceptor Atom ◽  
Fused Ring ◽  
Fused Ring System

The fused-ring system in the title compound [systematic name: 2-(2-oxo-2H-benzo[h]chromen-4-yl)acetic acid], C15H10O4, is almost planar (r.m.s. deviation = 0.031 Å) and the Car—C—C=O (ar = aromatic) torsion angle for the side chain is −134.4 (3)°. In the crystal, molecules are linked by O—H...O hydrogen bonds, generating [100]C(8) chains, where the acceptor atom is the exocyclic O atom of the fused-ring system. The packing is consolidated by a very weak C—H...O hydrogen bond to the same acceptor atom. Together, these interactions lead to undulating (001) layers in the crystal.

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