scholarly journals Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium bromide 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate

2016 ◽  
Vol 72 (11) ◽  
pp. 1544-1548 ◽  
Author(s):  
Perumal Kathiravan ◽  
Thangavelu Balakrishnan ◽  
Perumal Venkatesan ◽  
Kandasamy Ramamurthi ◽  
María Judith Percino ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Acid Group ◽  
Hirshfeld Surface ◽  
Structure Parameter ◽  
Carboxylic Acid Group ◽  
Cationic Form ◽  
Absolute Structure ◽  
Molecular Salt

In the title molecular salt, C9H12NO4+·Br−·C9H11NO4, one of the dopa molecules is in the cationic form in which the α-amino group is protonated and the α-carboxylic acid group is uncharged, while the second dopa molecule is in the zwitterion form. The Br−anion occupies a special position and is located on a twofold rotation axis. The two dopa molecules are interconnected by short O—H...O hydrogen bonds. In the crystal, the various units are linked by O—H...O, N—H...Br and N—H...O hydrogen bonds, forming a three-dimensional framework. The title compound was refined as an inversion twin with an absolute structure parameter of 0.023 (8).

scholarly journals 4-Methylpyridinium 2-carboxy-6-nitrobenzoate

IUCrData ◽  
2016 ◽  
Vol 1 (11) ◽  
Author(s):  
S. Reena Devi ◽  
S. Kalaiyarasi ◽  
R. Akilan ◽  
R. Mohan Kumar ◽  
G. Chakkaravarthi
Keyword(s):  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Nitro Group ◽  
Three Dimensional ◽  
Acid Group ◽  
Carboxylic Acid Group ◽  
Dimensional Network ◽  
Molecular Salt

In the title molecular salt, C6H8N+·C8H4NO6−, the anion is deprotonated at the carboxylic acid group adjacent to the nitro group. In the crystal, the anions are linked into an [001] chain by O—H...O hydrogen bonds. The cations are linked to these chains by N—H...O hydrogen bonds and weak C—H...O contacts, generating a three-dimensional network.

scholarly journals A 2:1 co-crystal of 2-methylbenzoic acid andN,N′-bis(pyridin-4-ylmethyl)ethanediamide: crystal structure and Hirshfeld surface analysis

2016 ◽  
Vol 72 (3) ◽  
pp. 391-398 ◽  
Author(s):  
Sabrina Syed ◽  
Mukesh M. Jotani ◽  
Siti Nadiah Abdul Halim ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonds ◽  
Dihedral Angle ◽  
Three Dimensional ◽  
Acid Group ◽  
Hirshfeld Surface ◽  
Central Plane ◽  
Asymmetric Unit ◽  
Carboxylic Acid Group ◽  
Methyl Group ◽  
Central Residue

The asymmetric unit of the title 2:1 co-crystal, 2C8H8O2·C14H14N4O2, comprises an acid molecule in a general position and half a diamide molecule, the latter being located about a centre of inversion. In the acid, the carboxylic acid group is twisted out of the plane of the benzene ring to which it is attached [dihedral angle = 28.51 (8)°] and the carbonyl O atom and methyl group lie approximately to the same side of the molecule [hydroxy-O—C—C—C(H) torsion angle = −27.92 (17)°]. In the diamide, the central C4N2O2core is almost planar (r.m.s. deviation = 0.031 Å), and the pyridyl rings are perpendicular, lying to either side of the central plane [central residue/pyridyl dihedral angle = 88.60 (5)°]. In the molecular packing, three-molecule aggregates are formedviahydroxy-O—H...N(pyridyl) hydrogen bonds. These are connected into a supramolecular layer parallel to (12\overline{2})viaamide-N—H...O(carbonyl) hydrogen bonds, as well as methylene-C—H...O(amide) interactions. Significant π–π interactions occur between benzene/benzene, pyridyl/benzene and pyridyl/pyridyl rings within and between layers to consolidate the three-dimensional packing.

scholarly journals Crystal structure of bis{2-[amino(iminiumyl)methyl]-1,1-dimethylguanidine} carbonate methanol disolvate

2015 ◽  
Vol 71 (10) ◽  
pp. o747-o748 ◽  
Author(s):  
Jinlong Dong ◽  
Bin Liu ◽  
Binsheng Yang
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Rotation Axis ◽  
Three Dimensional ◽  
Supramolecular Network ◽  
Carbonate Ion ◽  
Molecular Salt

In the title solvated molecular salt, 2C4H12N5+·CO32−·2CH3OH, the complete carbonate ion is generated by crystallographic twofold symmetry, with the C atom and one O atom lying on the rotation axis. The cation is twisted about the central C—N bond [C—N—C—N = −137.7 (6)°]. In the crystal, the components are linked by N—H...O, N—H...N and O—H...O hydrogen bonds, generating a three-dimensional supramolecular network.

scholarly journals catena-Poly[[aqualithium(I)]-μ-3-carboxy-5,6-dimethylpyrazine-2-carboxylato-κ4O2,N1:O3,N4]

2013 ◽  
Vol 69 (12) ◽  
pp. m655-m656
Author(s):  
Wojciech Starosta ◽  
Janusz Leciejewicz
Keyword(s):  
Rotation Axis ◽  
Three Dimensional ◽  
Acid Group ◽  
Water Molecules ◽  
Carboxylic Acid Group ◽  
Trigonal Bipyramidal Coordination ◽  
Trigonal Bipyramidal ◽  
Carboxylate Anions ◽  
Group Form ◽  
Intramolecular Hydrogen

The asymmetric unit of the title compound, [Li(C8H6N2O4)(H2O)]n, comprises three Li cations, two of which are located on a twofold rotation axis, two carboxylate anions and three water molecules, of which two are situated on the twofold rotation axis being aqua ligands. Both carboxylate anions are in μ2-bridging mode. All Li ions show a trigonal–bipyramidal coordination mode; the two located in special positions are bridged throughN,O-bonding sites generating a polymeric ribbon along thec-axis direction. The Li cation in a general position creates an independent polymeric ribbon throughN,O-bonding sites of the two symmetry-related ligands; the trigonal–bipyramidal coordination is completed by an aqua ligand. In both carboxylate anions, a carboxylate and a carboxylic acid group form an intramolecular hydrogen bond. The polymeric ribbons running along [001] are interconnected by hydrogen bonds in which the water molecules act as donors and carboxylate O atoms act as acceptors, giving rise to a three-dimensional architecture.

scholarly journals Synthesis, crystal structure and Hirshfeld surface of bis(2-aminopyridinium) hexachloridostannate(IV)

2020 ◽  
Vol 76 (8) ◽  
pp. 1279-1283
Author(s):  
Rochdi Ghallab ◽  
Mehdi Boutebdja ◽  
George Dénès ◽  
Hocine Merazig
Keyword(s):  
Crystal Structure ◽  
Raman Spectrum ◽  
Hydrogen Bonds ◽  
Thermal Behaviour ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Hirshfeld Surfaces ◽  
Dimensional Network ◽  
Molecular Salt

In the title molecular salt, (C5H7N2)2[SnCl6], the cation is protonated at the pyridine N atom and the complete dianion is generated by a crystallographic centre of symmetry. In the crystal, N—H...Cl hydrogen bonds link the components into a three-dimensional network built up from the stacking of alternate cationic and anionic layers. The nature of the intermolecular interactions has been analysed in terms of the Hirshfeld surfaces of the cations and the anions. The thermal behaviour and the Raman spectrum of the title compound are reported.

scholarly journals A 1:2 co-crystal of 2,2′-dithiodibenzoic acid and benzoic acid: crystal structure, Hirshfeld surface analysis and computational study

2019 ◽  
Vol 75 (1) ◽  
pp. 1-7 ◽  
Author(s):  
Sang Loon Tan ◽  
Edward R. T. Tiekink
Keyword(s):  
Benzoic Acid ◽  
Dihedral Angle ◽  
Computational Study ◽  
Three Dimensional ◽  
Acid Group ◽  
Hirshfeld Surface ◽  
Carboxylic Acid Group ◽  
Title 1 ◽  
Axis Of Symmetry ◽  
Ring Centroid

The asymmetric unit of the title 1:2 co-crystal, C14H10O4S2·2C7H6O2, comprises half a molecule of dithiodibenzoic acid [systematic name: 2-[(2-carboxyphenyl)disulfanyl]benzoic acid, DTBA], as the molecule is located about a twofold axis of symmetry, and a molecule of benzoic acid (BA). The DTBA molecule is twisted about the disulfide bond [the C—S—S—C torsion angle is −83.19 (8)°] resulting in a near perpendicular relationship between the benzene rings [dihedral angle = 71.19 (4)°]. The carboxylic acid group is almost co-planar with the benzene ring to which it is bonded [dihedral angle = 4.82 (12)°]. A similar near co-planar relationship pertains for the BA molecule [dihedral angle = 3.65 (15)°]. Three-molecule aggregates are formed in the crystal whereby two BA molecules are connected to a DTBA molecule via hydroxy-O—H...O(hydroxy) hydrogen bonds and eight-membered {...HOC=O}2 synthons. These are connected into a supramolecular layer in the ab plane through C—H...O interactions. The interactions between layers to consolidate the three-dimensional architecture are π–π stacking interactions between DTBA and BA rings [inter-centroid separation = 3.8093 (10) Å] and parallel DTBA-hydroxy-O...π(BA) contacts [O...ring centroid separation = 3.9049 (14) Å]. The importance of the specified interactions as well as other weaker contacts, e.g. π–π and C—H...S, are indicated in the analysis of the calculated Hirshfeld surface and interaction energies.

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-carboxy-2-(3,4-dihydroxyphenyl)ethan-1-aminium chloride 2-ammonio-3-(3,4-dihydroxyphenyl)propanoate: a new polymorph ofL-dopa HCl and isotypic with its bromide counterpart

2016 ◽  
Vol 72 (11) ◽  
pp. 1628-1632
Author(s):  
Perumal Kathiravan ◽  
Thangavelu Balakrishnan ◽  
Perumal Venkatesan ◽  
Kandasamy Ramamurthi ◽  
María Judith Percino ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Positive Charge ◽  
Acid Group ◽  
Hirshfeld Surface ◽  
Monoclinic Space Group ◽  
Amino Group ◽  
Carboxylic Acid Group ◽  
Acta Cryst ◽  
Space Group ◽  
Molecular Salt

The title molecular salt, C9H12NO4+·Cl−·C9H11NO4, is isotypic with that of the bromide counterpart [Kathiravanet al.(2016).Acta Cryst.E72, 1544–1548]. The title salt is a second monoclinic polymorph of the L-dopa HCl structure reported earlier in the monoclinic space groupP21[Jandacek & Earle (1971).Acta Cryst.B27, 841–845; Mostad & Rømming (1974).Acta Chemica Scand.B28, 1161–1168]. In the title compound, monoclinic space groupI2, one of the dopa molecules has a positive charge with a protonated α-amino group and the α-carboxylic acid group uncharged, while the second dopa molecule has a neutral charge, the α-amino group is protonated and the α-carboxylic acid is deprotonated. In the previously reported form, a single dopa molecule is observed in which the α-amino group is protonated and the α-carboxylic acid group is uncharged. The invariant and variations of various types of intermolecular interactions present in these two forms of dopa HCl structures are discussed with the aid of two-dimensional fingerprint plots.

scholarly journals 2-Carboxylatopyridinium–4-nitrophenol (1/1)

2014 ◽  
Vol 70 (4) ◽  
pp. o450-o450 ◽  
Author(s):  
A. Sankar ◽  
S. Ambalatharasu ◽  
G. Peramaiyan ◽  
G. Chakkaravarthi ◽  
R. Kanagadurai
Keyword(s):  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Proton Transfer ◽  
Three Dimensional ◽  
Acid Group ◽  
Pyridine Molecule ◽  
Carboxylic Acid Group ◽  
Title 1 ◽  
Dimensional Network

In the title 1:1 adduct, C6H5NO3·C6H5NO2, both molecules are almost planar (r.m.s. deviations for the non-H atoms = 0.027 and 0.023 Å for 4-nitrophenol and 2-carboxylatopyridinium, respectively). The pyridine molecule crystallizes as a zwitterion (nominal proton transfer from the carboxylic acid group to the N atom in the ring). In the crystal, inversion dimers of the zwitterions linked by pairs of N—H...O hydrogen bonds generateR22(10) loops; two 4-nitrophenol molecules link to the dimer by O—H...O hydrogen bonds, generating a four-molecule aggregate. These are linked by C—H...O interactions, forming a three-dimensional network.

scholarly journals Crystal structure and Hirshfeld surface analysis of bis[hydrazinium(1+)] hexafluoridosilicate: (N2H5)2SiF6

2019 ◽  
Vol 75 (10) ◽  
pp. 1507-1510
Author(s):  
Ali Ouasri ◽  
Fatima Lambarki ◽  
Ali Rhandour ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Silicon Atom ◽  
Title Compound ◽  
Three Dimensional ◽  
Hirshfeld Surface ◽  
Two Dimensional ◽  
Dimensional Network ◽  
Molecular Salt

In the title inorganic molecular salt, (N2H5)2SiF6, the silicon atom at the centre of the slightly distorted SiF6 octahedron [range of Si—F distances = 1.6777 (4)–1.7101 (4) Å] lies on a crystallographic inversion centre. In the crystal, the ions are connected by N—H...N and N—H...F hydrogen bonds; the former link the cations into [010] chains and the latter (some of which are bifurcated or trifurcated) link the ions into a three-dimensional network. The two-dimensional fingerprint plots show that F...H/H...F interactions dominate the Hirshfeld surface (75.5%) followed by H...H (13.6%) and N...H/H...N (8.4%) whereas F...F (1.9%) and F...N/N...F (0.6%) have negligible percentages. The title compound is isostructural with its germanium-containing analogue.

scholarly journals Crystal structure of 4,4′-(ethene-1,2-diyl)dipyridinium bis(3-carboxybenzenesulfonate)

2014 ◽  
Vol 70 (11) ◽  
pp. o1170-o1170
Author(s):  
Jing Wu ◽  
Long-Guan Zhu
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Benzene Ring ◽  
Sulfonic Acid ◽  
Acid Group ◽  
Inversion Symmetry ◽  
Sulfonic Acid Group ◽  
Carboxylic Acid Group ◽  
Molecular Salt

In the title molecular salt, C12H12N22+·2C7H5O5S−, the complete dication is generated by crystallographic inversion symmetry. In the anion, the sulfonic acid group is deprotonated and the dihedral angle between the planes of the carboxylic acid group and the benzene ring is 12.41 (11)°. In the crystal, the anions are linked into inversion dimers by pairs of O—H...O hydrogen bonds, which generateR22(16) loops. The dications link the anion dimers into [10-2] chainsviaN—H...O hydrogen bonds.

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