Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Hydrogen-bond inter-actions in morpholinium bromide.

ABSTRACT: In the title compound, C(4)H(10)NO(+)·Br(-), which was synthesized by dehydration of diethano-lamine with HBr, morpholinium and bromide ions are linked into chains by N-H?Br hydrogen bonds describing a C(2) (1)(4) graph-set motif. Weaker bifurcated N-H?Br inter-actions join centrosymmetrically related chains through alternating binary graph-set R(4) (2)(8) and R(2) (2)(4) motifs, to form ladders along [100]. In addition, C-H?O inter-actions between centrosymmetric morpholinium cations link ladders, via[Formula: see text](8) motifs, to yield sheets parallel to (101), which in turn are crosslinked by weak C-H?O inter-actions, related across a glide plane, to form a three-dimensional network.

SUBMITTER: Padayachy K

PROVIDER: S-EPMC3201370 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Hydrogen-bond inter-actions in morpholinium bromide.

Padayachy Kamentheren K Mgcima Zolani Z Fernandes Manuel A MA Marques Helder M HM de Sousa Alvaro S AS

Acta crystallographica. Section E, Structure reports online 20110914 Pt 10

In the title compound, C(4)H(10)NO(+)·Br(-), which was synthesized by dehydration of diethano-lamine with HBr, morpholinium and bromide ions are linked into chains by N-H⋯Br hydrogen bonds describing a C(2) (1)(4) graph-set motif. Weaker bifurcated N-H⋯Br inter-actions join centrosymmetrically related chains through alternating binary graph-set R(4) (2)(8) and R(2) (2)(4) motifs, to form ladders along [100]. In addition, C-H⋯O inter-actions between centrosymmetric morpholinium cations link ladde ...[more]

PMID: 22058749

Similar Datasets

4-Methyl-morpholinium bromide.

Project description:The six-membered ring in the title salt, C(5)H(12)NO(+)·Br(-), has a chair conformation. In the crystal, the cations are linked to the anions by N-H?Br hydrogen bonds.

| S-EPMC2979363 | biostudies-literature

Morpholinium hydrogen chloranilate methanol monosolvate.

Project description:In the crystal structure of the title compound, C(4)H(10)NO(+)·C(6)HCl(2)O(4) (-)·CH(4)O, the components are held together by bifurcated O-H⋯(O,O), O-H⋯(O,Cl) and N-H⋯(O,O) hydrogen bonds into a centrosymmetric 2+2+2 aggregate. The aggregates are further connected by another bifurcated N-H⋯(O, O) hydrogen bond, forming a double-tape structure along the b axis. A weak C-H⋯O inter-action is observed between the tapes.

| S-EPMC3238982 | biostudies-literature

Why Can Cationic Halogen Bond Donors Activate the Ritter-Type Solvolysis of Benzhydryl Bromide but Cationic Hydrogen Bond Donors Can Not?

Project description:It is found by experiment that the cationic halogen bond donors (cationic iodoimidazolium compounds) can activate the Ritter-type solvolysis of benzhydryl bromide, while the cationic hydrogen bond donors (cationic imidazolium compounds) could not. To understand the activation mechanism, various noncovalent interactions between benzhydryl bromide and a series of activators in solution, including halogen bond, hydrogen bond, lone pair···π/π+, and C-H···π/π+, were explored theoretically. Our study revealed that the activation difference can be contributed by the variation of the noncovalent interactions. For halogen bond donors, the successful activation is attributed by halogen bond and lone pair···π. The halogen bonds mainly provide the stabilization energy of the ion-pair complex with the help of lone pair···π. For hydrogen-bond donors, the contribution of the hydrogen bond is unable to compensate the like-charge repulsion arising from the generation of the carbocation, leading to the unsuccessful activation. In general, lone pair···π makes a difference.

| S-EPMC7469379 | biostudies-literature

Inter- vs. Intramolecular Hydrogen Bond Patterns and Proton Dynamics in Nitrophthalic Acid Associates.

Project description:Noncovalent interactions are among the main tools of molecular engineering. Rational molecular design requires knowledge about a result of interplay between given structural moieties within a given phase state. We herein report a study of intra- and intermolecular interactions of 3-nitrophthalic and 4-nitrophthalic acids in the gas, liquid, and solid phases. A combination of the Infrared, Raman, Nuclear Magnetic Resonance, and Incoherent Inelastic Neutron Scattering spectroscopies and the Car-Parrinello Molecular Dynamics and Density Functional Theory calculations was used. This integrated approach made it possible to assess the balance of repulsive and attractive intramolecular interactions between adjacent carboxyl groups as well as to study the dependence of this balance on steric confinement and the effect of this balance on intermolecular interactions of the carboxyl groups.

| S-EPMC7587347 | biostudies-literature

Inter- vs. Intra-Molecular Hydrogen Bond in Complexes of Nitrophthalic Acids with Pyridine.

Project description:This study covers the analysis of isomeric forms of nitrophthalic acids with pyridine. This work dwells on the complementary experimental (X-ray, IR and Raman) and theoretical (Car-Parrinello Molecular Dynamics (CPMD) and Density Functional Theory (DFT)) studies of the obtained complexes. The conducted studies showed that steric repulsion between the nitro group in ortho-position and the carboxyl group causes significant isomeric changes. Modeling of the nitrophthalic acid-pyridine complex yielded a short strong intramolecular hydrogen bond (SSHB). The transition energy from the isomeric form with an intermolecular hydrogen bond to the isomeric form with an intramolecular hydrogen bond was estimated.

| S-EPMC10048863 | biostudies-literature

Redetermined structure of diphenyl-phospho-nimidotriphenyl-phospho-rane: location of the hydrogen atoms and analysis of the inter-molecular inter-actions.

Project description:The title compound, C(30)H(25)NOP(2), is a bulky phosphazene derivative. Its previous crystal structure [Cameron et al. (1979 ?). Acta Cryst. B35, 1373-1377] is confirmed and its H atoms have been located in the present study. The formal P=N double bond is about 0.05?Å shorter than the P-N single bond and the large P=N-P bond angle reflects the steric strain in the mol-ecule. An intra-molecular C-H?O inter-action occurs. In the crystal, short C-H?O contacts connect the mol-ecules into chains propagating in [011], which are cross-linked via C-H?? inter-actions, generating a three-dimensional network. Aromatic ?-? stacking also occurs [shortest centroid-centroid separation = 3.6012?(11)?Å].

| S-EPMC3089147 | biostudies-literature

Hydrogen bonds and π-π inter-actions in two new crystalline phases of methyl-ene blue.

Project description:Two unprecedented solid phases involving the 3,7-bis-(di-methyl-amino)-pheno-thia-zin-5-ium cation, i.e. methyl-ene blue (MB+ ), have been obtained and structurally characterized. In the crystals of 3,7-bis-(di-methyl-amino)-pheno-thia-zin-5-ium chloride dihydrate, C16H18N3S+·Cl-·2H2O (I) and 3,7-bis-(di-methyl-amino)-pheno-thia-zinium bis-ulfite, C16H18N3S+·HSO4- (II), the cationic dye mol-ecules are planar and disposed in an anti-parallel mode, showing π-π stacking inter-actions, with mean inter-planar distances of 3.326 (4) and 3.550 (3) Å in (I) and (II), respectively. In compound (I), whose phase was found affected by merohedral twinning [BASF = 0.185 (3)], the presence of water mol-ecules allows a network of hydrogen bonds involving MB+ as both a donor and an acceptor, whereas in compound (II), the homo-inter-action of the anions causes an effective absence of classical hydrogen-bond donors. This substantial difference has important consequences for the stacking geometry and supra-molecular inter-actions of the MB+ cations, which are analysed by Hirshfeld fingerprint plots and subsequently discussed.

| S-EPMC5947468 | biostudies-literature

Hydrogen-bonding chain and dimer motifs in pyridinium and morpholinium hydrogen oxalate salts.

Project description:We present here three compounds consisting of pyridinium or morpholinium hydrogen oxalates, each displaying different hydrogen-bonding motifs, resulting in chains for 4-(dimethylamino)pyridinium hydrogen oxalate 0.22-hydrate, C7H11N2 +·C2HO4 ?·0.22H2O (1), dimers for 4-tert-butylpyridinium hydrogen oxalate, C9H14N+·C2HO4 ? (2), and chains for morpholinium hydrogen oxalate, C4H10NO+·C2HO4 ? (3).

| S-EPMC6281086 | biostudies-other

Crystal structures of morpholinium hydrogen bromanilate at 130, 145 and 180 K.

Project description:Crystal structures of the title compound (systematic name: morpholin-4-ium 2,5-di-bromo-4-hy-droxy-3,6-dioxo-cyclo-hexa-1,4-dien-1-olate), C4H10NO(+)·C6HBr2O4 (-), were determined at three temperatures, viz. 130, 145 and 180 K. The asymmetric unit comprises one morpholinium cation and two halves of crystallographically independent bromanilate monoanions, which are located on inversion centres. The conformations of the two independent bromanilate anions are different from each other with respect to the O-H orientation. In the crystal, the two different anions are linked alternately into a chain along [211] through a short O-H⋯O hydrogen bond, in which the H atom is disordered over two positions. The refined site-occupancy ratios, which are almost constant in the temperature range studied, are 0.49 (3):0.51 (3), 0.52 (3):0.48 (3) and 0.50 (3):0.50 (3), respectively, at 130, 145 and 180 K, and no significant difference in the mol-ecular geometry and the mol-ecular packing is observed at the three temperatures. The morpholinium cation links adjacent chains of anions via N-H⋯O hydrogen bonds, forming a sheet structure parallel to (-111).

| S-EPMC4647363 | biostudies-literature

Inter-molecular inter-actions in a phenol-substituted benzimidazole.

Project description:Hydrogen bonding plays an important role in the design of solid-state structures and gels with desirable properties. 1-(4-Hydroxybenzyl)-2-(4-hydroxyphenyl)-5,6-dimethyl-1H-benzimidazole was isolated as the acetone disolvate, C22H20N2O2·2C3H6O. O-H⋯N hydrogen bonding between benz-imidazole mol-ecules results in chains parallel to [010]. One of the acetone solvate mol-ecules participates in O-H⋯O hydrogen bonding with the benzimidazole derivative. C-H⋯π inter-actions are observed in the extended structure. Hirshfeld surface analysis was used to explore the inter-molecular inter-actions and density functional theory was used to estimate the strength of the hydrogen bonds.

| S-EPMC6362671 | biostudies-other

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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