Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate.

ABSTRACT: The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 ? (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H?O hydrogen bonds into chains running parallel to [100]. In turn, the anionic chains are linked through the 1,2,4-triazolium cations by charge-assisted +N—H?O? hydrogen bonds into sheets aligned parallel to (01). The sheets are further stacked through ?–? interactions between the 1,2,4-triazolium rings [centroid-to-centroid distance = 3.642?(3)?Å, normal distance = 3.225?(3)?Å, slippage 1.691?Å], resulting in the formation of a three-dimensional supramolecular network. Hirshfeld surface analysis of the title salt suggests that the most significant contributions to the crystal packing are by H?O/O?H and H?N/N?H contacts involving the hydrogen bonds.

SUBMITTER: Ponjan N

PROVIDER: S-EPMC7001815 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure and Hirshfeld surface analysis of 2-amino-pyridinium hydrogen phthalate.

Project description:Amino-pyridine and phthalic acid are well known synthons for supra-molecular architectures for the synthesis of new materials for optical applications. The 2-amino-pyridinium hydrogen phthalate title salt, C5H7N2 +·C8H5O4 -, crystallizes in the non-centrosymmetric space group P21. The nitro-gen atom of the -NH2 group in the cation deviates from the fitted pyridine plane by 0.035 (7) Å. The plane of the pyridinium ring and phenyl ring of the anion are oriented at an angle of 80.5 (3)° to each other in the asymmetric unit. The anion features a strong intra-molecular O-H⋯O hydrogen bond, forming a self-associated S(7) ring motif. The crystal packing is dominated by inter-molecular N-H⋯O hydrogen bonds leading to the formation of 21 helices, with a C(11) chain motif. They propagate along the b axis and enclose R 2 2(8) ring motifs. The helices are linked by C-H⋯O hydrogen bonds, forming layers parallel to the ab plane. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate and qu-antify the inter-molecular inter-actions in the crystal.

| S-EPMC6829739 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 5-methyl-1,2,4-triazolo[1,5-a]pyrimidine.

Project description:The nine-membered ring system of the title compound, C6H6N4, is essentially planar. In the crystal, molecules are linked via C—HTrz?NTrz and C—HPyrm?NTrz (Trz = triazole and Pyrm = pyrimidine) hydrogen bonds together with weaker C—HPyrm?NPyrm hydrogen bonds to form layers parallel to (02). The layers are further connected by ?–?-stacking interactions between the nine-membered ring system [centroid–centroid = 3.7910?(8)?Å], forming oblique stacks along the a-axis direction. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H?N/N?H (40.1%), H?H (35.3%), H?C/C?H (9.5%), N?C/C?N (9.0%), N?N (3.1%) and C?C (3.0%) interactions and that hydrogen-bonding and van der Waals interactions are the dominant interactions in the crystal packing. No significant C—H?? interactions are observed.

| S-EPMC6281126 | biostudies-other

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis.

Project description:The crystal structure of the title salt {systematic name: [1,3-phenyl-enebis(methyl-ene)]bis-(aza-nium) sulfate}, C8H14N2 (2+)·SO4 (2-), consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to the sulfate anions by N-H?O and asymmetric bifurcated N-H?(O,O) hydrogen bonds, generating a three-dimensional network. A weak C-H?O inter-action also occurs. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H?O/O?H and H?H contacts.

| S-EPMC4908557 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane.

Project description:The title compound, C14H16, exhibits exceptionally weak inter-molecular C-H⋯π hydrogen bonding of the ethynyl groups, with the corresponding H⋯π separations [2.91 (2) and 3.12 (2) Å] exceeding normal vdW distances. This bonding complements distal contacts of the CH (aliphatic)⋯π type [H⋯π = 3.12 (2)-3.14 (2) Å] to sustain supra-molecular layers. Hirshfeld surface analysis of the title compound suggests a relatively limited significance of the C⋯H/H⋯C contacts to the crystal packing (24.6%) and a major contribution from H⋯H contacts accounting 74.9% to the entire surface.

| S-EPMC7273986 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of pulcherrin J.

Project description:The title compound, C29H36O4 [systematic name (4aR,5R,6aS,7R,11aS,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophen-anthro[3,2-b]furan-5-yl cinnamate], a natural diterpene known as pulcherrin J, was isolated from stem barks of medicinally important Caesalpinia pulcherrima (L.). The crystal structure of pulcherrin J shows it to be composed of a central core of three trans-fused cyclo-hexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and an -hydroxy substituent attached at positions 4a and 5 of the steroid ring system, respectively. The absolute structure was established with the use of Cu Kα radiation. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds to generate [100] C(8) chains. Hirshfeld surface analysis indicates that the most significant contacts in packing are H⋯H (67.5%), followed by C⋯H (19.6%) and H⋯O (12.9%).

| S-EPMC5730321 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (C7H9N4O2)[ZnCl3(H2O)].

Project description:In the title mol-ecular salt, 1,3-dimethyl-2,6-dioxo-2,3,6,7-tetra-hydro-1H-purin-9-ium aqua-tri-chlorido-zincate(II), (C7H9N4O2)[ZnCl3(H2O)], the fused ring system of the cation is close to planar, with the largest deviation from the mean plane being 0.037?(3)?Å. In the complex anion, the ZnII cation is coordinated by three chloride ions and one oxygen atom from the water ligand in a distorted tetra-hedral geometry. In the crystal, inversion dimers between pairs of cations linked by pairwise N-H?O hydrogen bonds generate R 2 2(10) rings. The anions are linked into dimers by pairs of O-H?Cl hydrogen bonds and the respective dimers are linked by O-H?O and N-H?Cl hydrogen bonds. Together, these generate a three-dimensional supra-molecular network. Hirshfeld surfaces were generated to gain further insight into the packing.

| S-EPMC7133037 | biostudies-literature

Crystal structure of iso-butyl-ammonium hydrogen oxalate hemihydrate.

Project description:In the title hydrated mol-ecular salt, C4H12N(+)·C2HO4 (-)·0.5H2O, the O atom of the water mol-ecule lies on a crystallographic twofold axis. The dihedral angle between the CO2 and CO2H planes of the anion is 18.47?(8)°. In the crystal, the anions are connected to each other by strong near-linear O-H?O hydrogen bonds. The water mol-ecules are located between the chains of anions and iso-butyl-amine cations; their O atoms participate as donors and acceptors, respectively, in O-H?O and N-H?O hydrogen bonds, which form channels (dimensions = 4.615 and 3.387?Å) arranged parallel to [010].

| S-EPMC4257255 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of two 5,11-methano-benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa-diazo-cine derivatives.

Project description:In the title compounds, 9-bromo-2,5-dimethyl-11,12-di-hydro-5H-5,11-methano-benzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxa-diazo-cine, C13H13BrN4O (I), and 7-meth-oxy-5-methyl-2-(pyridin-4-yl)-11,12-di-hydro-5H-5,11-methano-benzo[g][1,2,4]tri-azolo[1,5-c][1,3,5]oxa-diazo-cine, C18H17N5O2 (II), the triazole ring is inclined to the benzene ring by 85.15?(9) and 76.98?(5)° in compounds I and II, respectively. In II, the pyridine ring is almost coplanar with the triazole ring, having a dihedral angle of 4.19?(8)°. In the crystal of I, pairs of N-H?N hydrogen bonds link the mol-ecules to form inversion dimers with an R 2 2(8) ring motif. The dimers are linked by C-H?? and C-Br?? inter-actions forming layers parallel to the bc plane. In the crystal of II, mol-ecules are linked by N-H?N and C-H?O hydrogen bonds forming chains propagating along the b-axis direction. The inter-molecular inter-actions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the mol-ecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of I suggests that the most significant contributions to the crystal packing are H?H (42.4%) and O?H/H?O (17.9%) contacts. For compound II, the H?H (48.5%), C?H/H?C (19.6%) and N?H/H?N (16.9%) inter-actions are the most important contributions.

| S-EPMC6509692 | biostudies-literature

Racemic mefloquinium chloro-difluoro-acetate: crystal structure and Hirshfeld surface analysis.

Project description:In the racemic title mol-ecular salt, C17H17F6N2O+·C2ClF2O3- (systematic name: 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium chloro-difluoro-acetate), the cation, which is protonated at the piperidine N atom, has the shape of the letter, L, with the piperidin-1-ium group being approximately orthogonal to the quinolinyl residue [the Cq-Cm-Cm-Na (q = quinolinyl; m = methine; a = ammonium) torsion angle is 177.79?(18)°]. An intra-molecular, charge-assisted ammonium-N-H?O(hydrox-yl) hydrogen bond ensures the hy-droxy-O and ammonium-N atoms lie to the same side of the mol-ecule [Oh-Cm-Cm-Na (h = hydrox-yl) = -59.7?(2)°]. In the crystal, charge-assisted hydroxyl-O-H?O-(carboxyl-ate) and ammonium-N+-H?O-(carboxyl-ate) hydrogen bonds generate a supra-molecular chain along [010]; the chain is consolidated by C-H?O inter-actions. Links between chains to form supra-molecular layers are of the type C-Cl??(quinolinyl-C6) and the layers thus formed stack along the a-axis direction without directional inter-actions between them. The analysis of the calculated Hirshfeld surface points to the dominance of F?H contacts to the surface (40.8%) with significant contributions from F?F (10.5%) and C?F (7.0%) contacts.

| S-EPMC6038619 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 4-bromo-anilinium nitrate.

Project description:The title compound C4H7BrN+·NO3 - crystallizes in the monoclinic crystal system with space group P21/c. In the crystal, π-π stacking inter-actions and strong N-H⋯O and C-H⋯O hydrogen bonds link the cations and anions into layers parallel to the bc plane. The O⋯H/H⋯O inter-actions between the cation and anion are the major factor determining the crystal packing.

| S-EPMC7273990 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data