Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-(hy-droxy-meth-yl)chromone.

ABSTRACT: In the title compound, C10H8O3 (systematic name 3-hy-droxy-methyl-4H-chromen-4-one), the fused-ring system is slightly puckered [dihedral angle between the rings = 3.84 (11)°]. The hy-droxy O atom deviates from the heterocyclic ring by 1.422 (1) Å. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R 2 (2)(12) loops. The dimers are linked by aromatic π-π stacking [shortest centroid-centroid distance = 3.580 (3) Å], and C-H⋯O hydrogen bonds, generating a three-dimensional network.

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC4518918 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure of [4-(chloro-meth-yl)phen-yl](4-hy-droxy-piperidin-1-yl)methanone.

Project description:The title compound, C13H16ClNO2, crystallized with two independent mol-ecules in the asymmetric unit (A and B). The piperidinol ring in mol-ecule B is disordered over two positions with a site occupancy ratio of 0.667 (5):0.333 (5). In both mol-ecules these rings have a chair conformation, including the minor component in mol-ecule B. Their mean planes are inclined to the benzene ring by 45.57 (13)° in mol-ecule A, and by 50.5 (4)° for the major component of the piperidine ring in mol-ecule B. In the crystal, the individual mol-ecules are linked by O-H⋯O hydrogen bonds, forming chains of A and B mol-ecules along the [100] direction. The chains are inter-linked by C-H⋯O hydrogen bonds, forming ribbons.

| S-EPMC4647401 | biostudies-literature

Crystal structure of 2-{(E)-[(2-hy-droxy-phen-yl)iminium-yl]meth-yl}-4-methyl-phenolate.

Project description:The title compound, C14H13NO2, exists as a zwitterion in the solid state, with the H atom of the phenol group transferred to the imine N atom. The dihedral angle between the planes of the benzene rings is 10.13?(9)°. Intra-molecular N-H?O hydrogen bond generate S(6) and S(5) loops. In the crystal, mol-ecules are connected by O-H?O hydrogen bonds, generating C(9) chains propagating in the [010] direction.

| S-EPMC4420074 | biostudies-literature

Crystal structure of (4-hy-droxy-piperidin-1-yl)[4-(tri-fluoro-meth-yl)phen-yl]methanone.

Project description:The title compound, C13H14NO2F3, crystallises with two mol-ecules, A and B, in the asymmetric unit, with similar conformations. The dihedral angles between the piperidine and phenyl rings are 83.76 (2) and 75.23 (2)° in mol-ecules A and B, respectively. The bond-angle sums around the N atoms [359.1 and 359.7° for mol-ecules A and B, respectively] indicate sp (2) hybridization for these atoms. In the crystal, O-H⋯O hydrogen bonds link the mol-ecules into separate [100] chains of A and B mol-ecules. The chains are cross-linked by C-H⋯O inter-actions, generating alternating (001) sheets of A and B mol-ecules.

| S-EPMC4647357 | biostudies-literature

Crystal structure of N-[(2-hy-droxy-naphthalen-1-yl)(4-methyl-phen-yl)meth-yl]acetamide.

Project description:In the title mol-ecule, C20H19NO2, the naphthalene ring system subtends a dihedral angle of 82.50 (7)° with the benzene ring and an intra-molecular N-H⋯O hydrogen bond closes an S(6) ring. In the crystal, mol-ecules are linked by O-H⋯O hydrogen bonds, which generate C(8) chains propagating in the [010] direction. The crystal structure also features weak π-π inter-actions [centroid-centroid separation = 3.7246 (10) Å].

| S-EPMC4438828 | biostudies-literature

Crystal structure of {[2-hy-droxy-2-(3-meth-oxy-phen-yl)cyclo-hex-yl]meth-yl}di-methyl-ammonium benzoate.

Project description:The title compound, C16H26NO2 (+)·C7H5O2 (-), is a benzoate salt of the painkiller Tramadol. The six-membered cyclo-hexane ring of the cation adopts a slightly distorted chair conformation and carries OH and 3-meth-oxy-phenyl substituents at the 2-position and a protonated methyl-aza-niumylmethyl group at the 3-position. In addition, a weak intra-molecular C-H?O hydrogen bond is observed in the cation. In the crystal, weak O-H?O, N-H?O and C-H?O hydrogen bonds link the components into chains along [010]. A C-H?? contact is also observed.

| S-EPMC4645060 | biostudies-literature

Crystal structure of 3-[({2-[bis-(2-hy-droxy-benz-yl)amino]-eth-yl}(2-hy-droxy-benz-yl)amino)-meth-yl]-2-hydroxy-5-methyl-benzaldehyde.

Project description:The non-symmetric title mol-ecule, C32H34N2O5, is based on a tetra-substituted ethyl-enedi-amine backbone. The mol-ecular structure consists of three hy-droxy-benzyl groups and one 2-hy-droxy-5-methyl-benzaldehyde group bonded to the N atoms of the di-amine unit. The ethyl-enedi-amine skeleton shows a regular extended conformation, while the spatial orientation of the phenol arms is governed by hydrogen bonds. In the 2-hy-droxy-5-methyl-benzaldehyde group, an intra-molecular S(6) O-H?O hydrogen bond is observed between the alcohol and aldehyde functions, and the neighbouring phenol arm participates in an intra-molecular S(6) O-H?N hydrogen bond. The third phenol group is involved in a bifurcated intra-molecular hydrogen bond with graph-set notation S(6) for O-H?N and O-H?O intra-molecular hydrogen bonds between neighbouring amine and phenol arms, respectively. Finally, the fourth phenol group acts as an acceptor in a bifurcated intra-molecular hydrogen bond and also acts as donor in an inter-molecular hydrogen bond, which connects inversion-related mol-ecules into dimers with R 4 (4)(8) ring motifs.

| S-EPMC4257411 | 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

Crystal structure and Hirshfeld surface analysis of 2-{[2,8-bis-(tri-fluoro-meth-yl)quinolin-4-yl](hy-droxy)meth-yl}piperidin-1-ium 2-hy-droxy-2-phenyl-acetate hemihydrate.

Project description:The asymmetric unit of the title salt, C17H17F6N2O+·C8H7O3-·0.5H2O, comprises a pair of pseudo-enanti-omeric (i.e. related by a non-crystallographic centre of symmetry) piperidin-1-ium cations, two carboxyl-ate anions and a water mol-ecule of crystallization. The cations have similar conformations approximating to a letter, L: one of them shows disorder of its -CF3 group over two sets of sites in a 0.775 (3):0.225 (3) ratio. Distinctive conformations are found for the anions, one with the carboxyl-ate group lying to one side of the plane through the phenyl ring and the other where the oxygen atoms lie to either side of the plane. In the latter, an intra-molecular hy-droxy-O-H⋯O(carboxyl-ate) charge-assisted hydrogen bond is found. The packing features extensive O-H⋯O,N hydrogen bonding, often charge-assisted; C-H⋯π inter-actions are also formed. The hydrogen bonding results in the formation of five distinctive supra-molecular synthons and assembles mol-ecules in the ac plane. The quinolinyl rings lie to either side of the layer and inter-digitate with layers on either side, are approximately parallel to the b axis and are connected by π-π [inter-centroid separation = 3.6904 (18) Å] as well as C-F⋯π(quinolin-yl) inter-actions to consolidate the three-dimensional crystal. The dominance of the conventional hydrogen bonding in the mol-ecular packing is confirmed by an analysis of the Hirshfeld surface.

| S-EPMC5095847 | biostudies-literature

Crystal structure of <i>rac</i>-4-[2-(<i>tert</i>-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol benzoate.

Project description:The title salt, C13H22NO3+·C7H5O2-, comprises one salbutamol cation {sys-tematic name: 4-[2-(tert-butyl-aza-nium-yl)-1-hy-droxy-eth-yl]-2-(hy-droxy-meth-yl)phenol} and a benzoate anion. The cation shows disorder of the hy-droxy group [occupancy ratio 0.738?(3):0.262?(3)] at the stereogenic C atom. The non-planar benzoate anion [the dihedral angle between the benzene ring and the carboxyl group is 11.30?(8)°] is linked to the salbutamol cation by a medium-strength O-H?O hydrogen bond. Other inter-molecular O-H?O and N-H?O hydrogen bonds of weaker nature give rise to [001] chains.

| S-EPMC5588574 | biostudies-literature

Crystal structure of bis-(2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}-6-meth-oxy-phenolato)manganese(IV) 0.39-hydrate.

Project description:The title compound, [Mn(C12H15NO5)2]·0.39H2O, is a 0.39 hydrate of the isostructural complex bis-(2-{[1,1-bis-(hy-droxy-meth-yl)-2-oxidoeth-yl]imino-meth-yl}-6-meth-oxy-phenolato)manganese(IV) that has previously been reported by Back, Oliveira, Canabarro & Iglesias [Z. Anorg. Allg. Chem. (2015), 641, 941-947], based on room-temperature data. The current structure that was determined at 100 K reveals a lengthening of the c cell parameter compared with the published one due to the incorporation of the partial occupancy water mol-ecule. The title compound crystallizes in the tetra-gonal chiral space group P41212; the neutral [Mn(IV)(C12H15NO5)2] mol-ecule is situated on a crystallographic C 2 axis. The overall geometry about the central manganese ion is octa-hedral with an N2O4 core; each ligand acts as a meridional ONO donor. The coordination environment of Mn(IV) at 100 K displays a difference in one of the two Mn-O bond lengths, compared with the room-temperature structure. In the crystal, the neutral mol-ecules are stacked in a helical fashion along the c-axis direction.

| S-EPMC4645066 | biostudies-literature

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