Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of [(2S,3R)-3-hy-droxy-3-phenyl-butan-2-yl]pyrrolidinium chloride.

ABSTRACT: In the title mol-ecular salt, C14H22NO(+)·Cl(-), the pyrrolidinium ring adopts a twisted conformation about one of the N-C bonds. It is oriented at a dihedral angle of 42.0?(1)° with respect to the benzene ring. The torsion angle for the central N-C-C-Car (ar = aromatic) linkage is 163.74?(15)°. In the crystal, the components are linked via N-H?Cl and O-H?Cl hydrogen bonds, forming zigzig chains along the b-axis direction. These chains are connected along the c axis by very weak C-H?? inter-actions, forming a two-dimensional supra-molecular network.

SUBMITTER: Kandhaswamy A

PROVIDER: S-EPMC4647393 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of [(2S,3R)-3-hy-droxy-3-phenyl-butan-2-yl]pyrrolidinium chloride.

Kandhaswamy Abirami A Meena K S KS Deepa S S Murugavel S S

Acta crystallographica. Section E, Crystallographic communications 20150917 Pt 10

In the title mol-ecular salt, C14H22NO(+)·Cl(-), the pyrrolidinium ring adopts a twisted conformation about one of the N-C bonds. It is oriented at a dihedral angle of 42.0 (1)° with respect to the benzene ring. The torsion angle for the central N-C-C-Car (ar = aromatic) linkage is 163.74 (15)°. In the crystal, the components are linked via N-H⋯Cl and O-H⋯Cl hydrogen bonds, forming zigzig chains along the b-axis direction. These chains are connected along the c axis by very weak C-H⋯π inter-acti ...[more]

PMID: 26594461

Similar Datasets

Absolute configuration of (2S)-4-(4-hy-droxy-phen-yl)butan-2-ol.

Project description:The title compound, C(10)H(14)O(2), was isolated from the chloro-form extract of Taxus wallichiana Zucc. In the crystal, mol-ecules are linked by inter-molecular O-H⋯O hydrogen bonds, forming sheets parallel to (100). There are weak inter-molecular C-H⋯π inter-actions between the sheets.

| S-EPMC3099928 | biostudies-literature

(2S,3R)-tert-Butyl N-[4-(N-benzyl-4-fluoro-benzene-sulfonamido)-3-hy-droxy-1-phenyl-butan-2-yl]carbamate.

Project description:In the title mol-ecule, C(28)H(33)FN(2)O(5)S, the mean plane about the tertiary amine group (sum of the angles subtended at the sp(2)-hybridized N atom = 359.7°) forms a dihedral angle of 16.66?(6)° with the phenyl ring adjacent to the carbamate group. The sulfonamide benzene ring and the hy-droxy group lie to either side of the C(2)NS plane, whereas the benzyl-phenyl (connected to the N atom) and carbamate substituents lie to the other side. Supra-molecular layers propagating in the ac plane are found in the crystal, linked by hy-droxy-sulfonamide O-H?O and carbamate-carbamate N-H?O hydrogen bonds along with C-H?O and C-H?? inter-actions.

| S-EPMC3344084 | biostudies-other

4-(4-Hy-droxy-phen-yl)butan-2-one.

Project description:In the title compound, C(10)H(12)O(2), the substituted benzene ring is inclined at a dihedral angle of 75.9?(1)° to the almost planar butan-2-one substituent (r.m.s. deviation = 0.02?Å). In the crystal, inter-molecular O-H?O hydrogen bonds link the mol-ecules into chains along the a axis.

| S-EPMC3120435 | biostudies-literature

1-(3-Phenyl-prop-2-yn-yl)pyrrolidinium chloride.

Project description:The title compound C(13)H(16)N(+)·Cl(-), an achiral salt, was synthesized by a three-component coupling reaction in the presence of copper(I) iodide. The configuration of five-membered ring is close to an envelope conformation. The crystal structure is stabilized by inter-molecular C-H?Cl and N-H?Cl inter-actions.

| S-EPMC2971203 | biostudies-literature

tert-Butyl N-[3-hy-droxy-1-phenyl-4-(pyrimidin-2-ylsulfan-yl)butan-2-yl]carbamate monohydrate.

Project description:In the title hydrate, C(19)H(25)N(3)O(3)S·H(2)O, the configuration at each chiral centre in the organic mol-ecule is S, with the hy-droxy and carbamate substituents being anti [O-C-C-N torsion angle = -179.3 (3)°]. The thio-pyrimidyl and carbamate residues lie to one side of the pseudo-mirror plane defined by the C(5)S backbone of the mol-ecule; this plane approximately bis-ects the benzene ring at the 1- and 4-C atoms. The dihedral angle formed between the terminal rings is 5.06 (18)°. In the crystal, supra-molecular tubes aligned along the b axis are found: these are sustained by a combination of O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds.

| S-EPMC3200972 | biostudies-literature

3-{(E)-[4-(4-Hy-droxy-3-meth-oxy-phen-yl)butan-2-yl-idene]amino}-1-phenyl-urea: crystal structure and Hirshfeld surface analysis.

Project description:Two independent mol-ecules (A and B) comprise the asymmetric unit of the title compound, C18H21N3O3. The urea moiety is disubstituted with one amine being linked to a phenyl ring, which is twisted out of the plane of the CN2O urea core [dihedral angles = 25.57?(11) (A) and 29.13?(10)° (B)]. The second amine is connected to an imine (E conformation), which is linked in turn to an ethane bridge that links a disubstituted benzene ring. Intra-molecular amine-N-H?N(imine) and hydroxyl-O-H?O(meth-oxy) hydrogen bonds close S(5) loops in each case. The mol-ecules have twisted conformations with the dihedral angles between the outer rings being 38.64?(81) (A) and 48.55?(7)° (B). In the crystal, amide-N-H?O(amide) hydrogen bonds link the mol-ecules A and B via an eight-membered {?HNCO}2 synthon. Further associations between mol-ecules, leading to supra-molecular layers in the ac plane, are hydrogen bonds of the type hydroxyl-O-H?N(imine) and phenyl-amine-N-H?O(meth-oxy). Connections between layers, leading to a three-dimensional architecture, comprise benzene-C-H?O(hy-droxy) inter-actions. A detailed analysis of the calculated Hirshfeld surfaces shows mol-ecules A and B participate in very similar inter-molecular inter-actions and that any variations relate to conformational differences between the mol-ecules.

| S-EPMC5778478 | biostudies-literature

8-Hy-droxy-5-(hy-droxy-meth-yl)quinolin-1-ium chloride.

Project description:The title compound, C(10)H(10)NO(2) (+)·Cl(-), contains a quinoline ring system which is essentially planar, with the largest deviation from the mean plane being 0.017?(1)?Å. In the crystal, the ion pairs and their inversion-symmetry-related partners are linked by N-H?Cl and O-H?Cl hydrogen bonds to form tetramers which are further connected through O-H?O hydrogen bonds, building infinite one-dimensional chains parallel to the [010] direction.

| S-EPMC3393256 | biostudies-literature

Crystal structure of 2-(di-phenyl-phos-phanyl)phenyl 4-(hy-droxy-meth-yl)benzoate.

Project description:The title compound, C26H21O3P, was obtained as by-product due to the hydrolysis of the desired tosyl-ated compound. The dihedral angles between the three aromatic rings attached to the P atom lie in the range 78.1?(1)-87.6?(1)°. The hy-droxy-methyl group is disordered between two conformations in a 0.719?(9):0.281?(9) ratio. The hy-droxy H atom is not involved in inter-molecular inter-actions, while the hy-droxy O atom serves as a donor for weak C-H?O hydrogen bonds, which link the mol-ecules into chains propagating in [0-11].

| S-EPMC4257391 | biostudies-literature

1-{(<i>E</i>)-[4-(4-Hy-droxy-phen-yl)butan-2-yl-idene]amino}-3-phenyl-thio-urea: crystal structure, Hirshfeld surface analysis and computational study.

Project description:The title thio-urea derivative, C17H19N3OS, adopts a U-shaped conformation with the dihedral angle between the terminal aromatic rings being 73.64 (5)°. The major twist in the mol-ecule occurs about the ethane bond with the Ci-Ce-Ce-Cb torsion angle being -78.12 (18)°; i = imine, e = ethane and b = benzene. The configuration about the imine bond is E, the N-bound H atoms lie on opposite sides of the mol-ecule and an intra-molecular amine-N-H⋯N(imine) hydrogen bond is evident. In the mol-ecular packing, hydroxyl-O-H⋯S(thione) and amine-N-H⋯O hydrogen bonding feature within a linear, supra-molecular chain. The chains are connected into a layer in the ab plane by a combination of methyl-ene-C-H⋯S(thione), methyl-ene-C-H⋯O(hydrox-yl), methyl-C-H⋯π(phen-yl) and phenyl-C-H⋯π(hy-droxy-benzene) inter-actions. The layers stack without directional inter-actions between them. The analysis of the calculated Hirshfeld surface highlights the presence of weak methyl-C-H⋯O(hydrox-yl) and H⋯H inter-actions in the inter-layer region. Computational chemistry indicates that dispersion energy is the major contributor to the overall stabilization of the mol-ecular packing.

| S-EPMC8340978 | biostudies-literature

Crystal structure of hy-droxy scandium nitrate chloride.

Project description:Each Sc3+ ion in the title salt, di-?-hydroxido-bis-[tri-aqua-(nitrato-?2 O,O')scandium(III)] dichloride, [Sc2(NO3)2(OH)2(H2O)6]Cl2, is coordinated by a nitrate anion, two hydroxide ions and three water mol-ecules to generate a distorted penta-gonal-bipyramidal ScO7 coordination polyhedron. The complete {[(NO3)(?-OH)Sc(H2O)3]2}2+ ion is generated by crystallographic inversion symmetry. The nitrate anion binds in a bidentate fashion whereas the hydroxide ions are bridged between two Sc centers. Two charge-balancing Cl- ions are located in the outer sphere. In the extended structure, O-H?O and O-H?Cl hydrogen bonds connect the components into a three-dimensional network.

| S-EPMC6505614 | 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