scholarly journals Ethane-1,2-diaminium bis(4-carboxy-2-propyl-1H-imidazole-5-carboxyate) monohydrate

2012 ◽  
Vol 68 (8) ◽  
pp. o2327-o2327
Author(s):  
Yi-Mei Ying ◽  
Tong Zhang ◽  
Guang-Rui Yang ◽  
Ning Ma
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Membered Ring ◽  
Dihedral Angles ◽  
Supramolecular Architecture ◽  
Methyl Group ◽  
Twofold Axis ◽  
Molecular Salt

In the title hydrated molecular salt, C2H10N22+·2C8H9N2O4−·H2O, an intramolecular O—H...O hydrogen bond occurs in the anion, forming an S(7) ring. The –CO2and –CO2H groups make dihedral angles of 3.2 (2) and 2.0 (3)°, respectively, with the five-membered ring. In the crystal, N—H...O, N—H...N and O—H...O hydrogen bonds lead to the formation of a three-dimensional supramolecular architecture. The methyl group in the anion is disordered over two sets of sites in a 0.716 (9):0.284 (9) ratio. The ethylenediamine cation is generated by symmetry and the water molecule lies on a twofold axis.

scholarly journals Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent

2016 ◽  
Vol 72 (5) ◽  
pp. 620-623
Author(s):  
Ponnusamy Poornima Devi ◽  
Doraisamyraja Kalaivani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Membered Ring ◽  
Anticonvulsant Agent ◽  
The Mean ◽  
Anions And Cations ◽  
Molecular Salt

In the anion of the title hydrated molecular salt, C4H8N3O+·C12H9N4O7−·H2O [systematic name: 2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate], the 2,4-dinitrophenyl ring is inclined to the mean plane of the pyrimidine ring [r.m.s. deviation = 0.37 Å] by 43.24 (8)°. The five-membered ring of the creatininium cation (2-amino-1-methyl-4-oxo-4,5-dihydro-1H-imidazol-3-ium) is essentially planar with an r.m.s. deviation of 0.015 Å. In the crystal, the anions and cations are linkedviaN—H...O hydrogen bonds, forming sheets parallel to theabplane. The sheets are linkedviaO—H...O hydrogen bonds involving the water molecule, forming a three-dimensional framework. Within the framework, there are C—H...O hydrogen bonds present. The title molecular salt displays anticonvulsant and hypnotic activities.

scholarly journals Crystal structure and biological evaluation of 4-methylmorpholin-4-ium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate

2015 ◽  
Vol 71 (6) ◽  
pp. 723-725 ◽  
Author(s):  
Jeganathan Gomathi ◽  
Doraisamyraja Kalaivani
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Chair Conformation ◽  
Biological Evaluation ◽  
Membered Ring ◽  
Dimensional Network ◽  
Hypnotic Activity ◽  
Molecular Salt

The title molecular salt, C5H12NO+·C12H8N5O9−[common name: 4-methylmorpholin-4-ium 1,3-dimethyl-5-(2,4,6-trinitrophenyl)barbiturate], possesses noticeable anticonvulsant and hypnotic activity. In the anion, the 1,3-dimethylbarbituric acid ring and the symmetrically substituted trinitrophenyl ring, linkedviaa C—C bond, are not coplanar but subtend an angle of 44.88 (7)°. The six-membered ring of the 4-methylmorpholin-4-ium cation has a chair conformation. In the crystal, the cation and anion are linkedviaan N—H...O hydrogen bond. The cation–anion units are linked by a number of C—H...O hydrogen bonds, forming a three-dimensional network.

scholarly journals Dimethyl 3,3′-[(4-nitrophenyl)methylene]bis(1H-indole-2-carboxylate) ethanol hemisolvate

IUCrData ◽  
2021 ◽  
Vol 6 (2) ◽  
Author(s):  
Yu-Long Li ◽  
Jin Zhou ◽  
Hong Jiang ◽  
Hong-Shun Sun ◽  
Rui-Zhe Li ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Supramolecular Architecture ◽  
Indole Ring ◽  
Asymmetric Unit ◽  
Ethanol Molecule ◽  
Compound C

There are two main molecules in asymmetric unit of the title compound, C27H21N3O6·0.5C2H5OH. In both, the indole ring systems are approximately perpendicular to each other, at dihedral angles of 69.3 (5) and 82.8(4)°. In the crystal, molecules are linked by N—H...O and O—H...O hydrogen bonds into a three-dimensional supramolecular architecture. The solvent ethanol molecule acts as a donor, forming an O—H...O hydrogen bond, reinforcing the structure.

scholarly journals N′-[(E)-3-Bromo-5-chloro-2-hydroxybenzylidene]furan-2-carbohydrazide

2014 ◽  
Vol 70 (6) ◽  
pp. o670-o670
Author(s):  
A. Sundar ◽  
S. Ranjith ◽  
G. Rajagopal
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Furan Ring ◽  
Molecular Conformation ◽  
Crystal Packing ◽  
Three Dimensional ◽  
Membered Ring ◽  
Supramolecular Architecture ◽  
Compound C

In the title compound, C12H8BrClN2O3, the furan ring makes a dihedral angle of 17.2 (2)° with the six-membered ring. An intramolecular O–H...N hydrogen bond stabilizes the molecular conformation. In the crystal, N–H...O hydrogen bonds connect the molecules into chains running along thec-axis direction. The crystal packing is additionally stabilized by C—H...O interactions into a three-dimensional supramolecular architecture.

1,1′-Biphenyl-4,4′-diammonium bis(2-nitrobenzoate) dihydrate

2007 ◽  
Vol 63 (11) ◽  
pp. o4305-o4305
Author(s):  
Lin-heng Wei
Keyword(s):  
Hydrogen Bonds ◽  
Three Dimensional ◽  
Twofold Axis ◽  
Molecular Salt

In the title hydrated molecular salt, C12H14N2 +·2C7H4NO4 −·2H2O, the complete cation is generated by a crystallographic twofold axis running perpendicular to the central C—C bond. The components give rise to an infinite three-dimensional framework via intermolecular N—H...O and O—H...O hydrogen bonds.

scholarly journals 14,15-Didehydrohellebrigenin

2012 ◽  
Vol 68 (6) ◽  
pp. o1614-o1615
Author(s):  
Tong Yu ◽  
Hai-Yan Tian ◽  
Xiao-Feng Yuan ◽  
Shu-Zhi Hu ◽  
Ren-Wang Jiang
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Lactone Ring ◽  
Three Dimensional ◽  
Membered Ring ◽  
Envelope Conformation ◽  
Compound C ◽  
Dimensional Network ◽  
Hydroxy Groups

The title compound, C24H30O5, is the didehydro product of the steroid hellebrigenin (systematic name: 3β,5,14-trihydroxy-19-oxo-5β-bufa-20,22-dienolide). It consists of three cyclohexane rings (A, B and C), a five-membered ring (D) and a six-membered lactone ring (E). The stereochemistry of the ring junctions are A/B cis, B/C trans and C/D cis. Cyclohexane rings A, B and C have normal chair conformations. The five-membered ring D with the C=C bond adopts an envelope conformation. Lactone ring E is essentially planar with a mean derivation of 0.006 (4) Å and is β-oriented at the C atom of ring D to which it is attached. There is an O—H...O hydrogen bond in the molecule involving the hydroxy groups. In the crystal, O—H...O hydrogen bonds link the molecules into chains propagating along [010]. The chains are linked by C—H...O contacts into a three-dimensional network.

Bis[4-fluoro-N-(quinolin-8-yl)benzenesulfonamidato-κ2 N,N′]zinc(II) hemihydrate

2006 ◽  
Vol 62 (7) ◽  
pp. m1719-m1721 ◽  
Author(s):  
Luiz Everson da Silva ◽  
Antonio Carlos Joussef ◽  
Sabine Foro ◽  
Boris Schmidt
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Title Compound ◽  
Three Dimensional ◽  
Tetrahedral Geometry ◽  
Special Position ◽  
Twofold Axis ◽  
Distorted Tetrahedral Geometry ◽  
Dimensional Network

In the title compound, [Zn(C15H10FN2O2 S)2]·0.5H2O, the Zn atom has a distorted tetrahedral geometry, formed by the N atoms of the quinoline and the sulfonamide groups. The water molecule occupies a special position on a twofold axis. Intermolecular C—H...O hydrogen bonds to the sulfonyl O atoms link the molecules into a three-dimensional network.

scholarly journals Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate

2015 ◽  
Vol 71 (5) ◽  
pp. o270-o271 ◽  
Author(s):  
J. Mohana ◽  
M. Divya Bharathi ◽  
G. Ahila ◽  
G. Chakkaravarthi ◽  
G. Anbalagan
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Dihedral Angle ◽  
Carboxy Group ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Π Stacking ◽  
Dimensional Network ◽  
Molecular Salt

In the anion of the title hydrated molecular salt, C9H8N+·C8H4NO6−·H2O, the protonated carboxyl and nitro groups makes dihedral angles of 27.56 (5) and 6.86 (8)°, respectively, with the attached benzene ring, whereas the deprotonated carboxy group is almost orthogonal to it with a dihedral angle of 80.21 (1)°. In the crystal, the components are linked by O—H...O and N—H...O hydrogen bonds, generating [001] chains. The packing is consolidated by weak C—H...N and C—H...O interactions as well as aromatic π–π stacking [centroid-to-centroid distances: 3.7023 (8) & 3.6590 (9)Å] interactions, resulting in a three-dimensional network.

scholarly journals Crystal structure of 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-3-phenoxyazetidin-2-one

2015 ◽  
Vol 71 (1) ◽  
pp. o12-o13
Author(s):  
Sevim Türktekin Çelikesir ◽  
Mehmet Akkurt ◽  
Aliasghar Jarrahpour ◽  
Habib Allah Shafie ◽  
Ömer Çelik
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Phenyl Ring ◽  
Three Dimensional ◽  
Dihedral Angles ◽  
Compound C ◽  
Dimensional Network ◽  
Lactam Ring

In the title compound, C22H18N2O5, the central β-lactam ring (r.m.s. deviation = 0.002 Å) makes dihedral angles of 64.21 (14), 82.35 (12) and 20.66 (13)° with the phenyl ring and the nitro- and methoxybenzene rings, respectively. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming slabs lying parallel to (111). The slabs are linkedviaC—H...π interactions, forming a three-dimensional network.

scholarly journals Allylammonium hydrogen oxalate hemihydrate

2014 ◽  
Vol 70 (8) ◽  
pp. o852-o852 ◽  
Author(s):  
Błażej Dziuk ◽  
Bartosz Zarychta ◽  
Krzysztof Ejsmont
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Dihedral Angle ◽  
Torsion Angle ◽  
Twofold Axis ◽  
Oxalate Ions ◽  
Molecular Salt

In the title hydrated molecular salt, C3H8N+·C2HO4−·0.5H2O, the water O atom lies on a crystallographic twofold axis. The C=C—C—N torsion angle in the cation is 2.8 (3)° and the dihedral angle between the CO2and CO2H planes in the anion is 1.0 (4)°. In the crystal, the hydrogen oxalate ions are linked by O—H...O hydrogen bonds, generating [010] chains. The allylammonium cations bond to the chains through N—H...O and N—H...(O,O) hydrogen bonds. The water molecule accepts two N—H...O hydrogen bonds and makes two O—H...O hydrogen bonds. Together, the hydrogen bonds generate (100) sheets.

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