Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-(di-ethyl-amino)-phenol.

ABSTRACT: The title compound, C10H15NO, has two mol-ecules in the asymmetric unit. Each mol-ecule has a near-planar C8NO unit excluding H atoms and the terminal methyl groups on the di-ethyl-amino groups, with mean deviations from planarity of 0.036 and 0.063 Å. In the crystal, hydrogen bonding leads to four-membered O-H⋯O-H⋯O-H·· rings. No π-π inter-actions were observed in the structure.

SUBMITTER: Golen JA

PROVIDER: S-EPMC4719986 | biostudies-literature | 2015 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-(di-ethyl-amino)-phenol.

Golen James A JA McDonald Kyle J KJ Manke David R DR

Acta crystallographica. Section E, Crystallographic communications 20151224 Pt 12

The title compound, C10H15NO, has two mol-ecules in the asymmetric unit. Each mol-ecule has a near-planar C8NO unit excluding H atoms and the terminal methyl groups on the di-ethyl-amino groups, with mean deviations from planarity of 0.036 and 0.063 Å. In the crystal, hydrogen bonding leads to four-membered O-H⋯O-H⋯O-H·· rings. No π-π inter-actions were observed in the structure. ...[more]

PMID: 26870505

Similar Datasets

Crystal structure of 5-di-ethyl-amino-2-({[4-(di-ethyl-amino)-phen-yl]imino}-meth-yl)phenol.

Project description:In the title compound, C21H29N3O, the dihedral angle between the planes of the aromatic rings is 8.1 (2)°. The ethyl groups at one terminal site of the compound are disordered over two sets of sites with occupancies of 0.775 (9) and 0.225 (9). The mol-ecule has an E conformation about the N=C bond. The mol-ecular structure features an intra-molecular O-H⋯N hydrogen bond, which closes an S(6) loop. In the crystal, weak C-H⋯π inter-actions leads to the formation of a three-dimensional network.

| S-EPMC4647405 | biostudies-literature

Crystal structure of (E)-5-di-ethyl-amino-2-({[4-(di-methyl-amino)-phen-yl]imino}-meth-yl)phenol.

Project description:The title Schiff base compound, C19H25N3O, is approximately planar, with a dihedral angle of 9.03 (13)° between the planes of the aromatic rings, and has an E conformation about the N=C bond. The mol-ecular structure is stabilized by an intra-molecular O-H⋯N hydrogen bond, with an S(6) ring motif. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, forming sheets parallel to the bc plane.

| S-EPMC4518928 | biostudies-literature

Crystal structure of 4-amino-2,6-di-chloro-phenol.

Project description:The title compound, C6H5Cl2NO, has a single planar mol-ecule in the asymmetric unit with the non-H atoms possessing a mean deviation from planarity of 0.020 Å. In the crystal, O-H⋯N hydrogen bonds lead to the formation of infinite chains along [101] which are further linked by N-H⋯O hydrogen bonds, forming (010) sheets.

| S-EPMC4459336 | biostudies-literature

Crystal structure of 3,4-di-meth-oxy-phenol.

Project description:The title compound, C8H10O3, has two planar mol-ecules in the asymmetric unit possessing mean deviations from planarity of 0.051 and 0.071 Å. In the crystal, there are two distinct infinite chains, both along [010]. The chains are formed by O-H⋯O inter-actions between the phenol and both the 3-meth-oxy and the 4-meth-oxy groups.

| S-EPMC4719955 | biostudies-literature

Crystal structure of ethyl 5-[3-(di-methyl-amino)-acrylo-yl]-2-{[(di-methyl-amino)-methyl-idene]-amino}-4-methylthio-phene-3-carb-oxy-late.

Project description:In the title compound, C16H23N3O3S, the dihedral angles between the thio-phene ring and the almost planar di-methyl-amino-methyl-ene-amino (r.m.s. deviation = 0.005 Å) and di-methyl-amino-acryloyl (r.m.s. deviation = 0.033 Å) substituents are 6.99 (8) and 6.69 (7)°, respectively. The ester CO2 group subtends a dihedral angle of 44.92 (18)° with the thio-phene ring. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R (2) 2(14) loops. In addition, a weak C-H⋯π inter-action is observed.

| S-EPMC4719874 | biostudies-literature

Crystal structure of ethyl 2-[(4-bromo-phen-yl)amino]-3,4-di-methyl-pent-3-enoate.

Project description:In the title compound, C15H20BrNO2, there are two independent mol-ecules (A and B) comprising the asymmetric unit and these adopt very similar conformations. In A, the dihedral angle between the CO2 and MeC=CMe2 groups is 80.7 (3)°, and these make dihedral angles of 3.5 (3) and 84.09 (16)°, respectively, with the bromo-benzene ring. The equivalent dihedral angles for mol-ecule B are 78.4 (3), 2.1 (3) and 78.37 (12)°, respectively. The most prominent inter-actions in the crystal packing are amine-N-H⋯O(carbon-yl) hydrogen bonds between the two independent mol-ecules, resulting in non-centrosymmetric ten-membered {⋯OC2NH}2 synthons. Statistical disorder is noted for each of the terminal methyl groups of the ethyl residues.

| S-EPMC4257164 | biostudies-literature

Crystal structure of 5-[4-(di-ethyl-amino)-benzyl-idene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Project description:The title compound, C17H21NO4, consists of substituted Meldrum's acid with a [4-(di-ethyl-amino)-phen-yl]methyl-idene fragment attached to the fifth position. The heterocycle assumes a distorted boat conformation. The planar part of heterocycle is almost coplanar with the benzene ring due to the presence of a long conjugated system in the mol-ecule. This leads to the formation of C-H⋯O-type intra-molecular contacts. As a result of the absence of hydrogen-bond donors in the structure, the crystal packing is controlled by van der Waals forces and weak C-H⋯O inter-actions, which associate the mol-ecules into inversion dimers.

| S-EPMC4647437 | biostudies-literature

Crystal structure of ethyl 5-acetyl-2-{[(di-methyl-amino)-methyl-idene]amino}-4-methyl-thio-phene-3-carboxyl-ate.

Project description:In the title thio-phene derivative, C13H18N2O3S, the dihedral angles between the thio-phene ring and the [(di-methyl-amino)-methyl-idene]amino side chain (r.m.s. deviation = 0.009 Å) and the -CO2 ester group are 3.01 (16) and 59.9 (3)°, respectively. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(16) loops. The dimers are linked by another weak C-H⋯O inter-action, forming chains along [001]. In addition, weak C-H⋯π inter-actions are observed, which link the chains into (001) layers.

| S-EPMC4647409 | biostudies-literature

Crystal structure of bis-{N-[(di-ethyl-amino)-dimethyl-sil-yl]anilido-κ(2) N,N'}zinc.

Project description:The title zinc amide, [Zn(C12H21N2Si)2], was prepared by the metathetical reaction of [LiN(SiMe2NEt2)(C6H5)]2 with zinc dichloride. It is mononuclear and the mol-ecule is generated by twofold rotation symmetry. The central Zn(II) atom is N,N'-chelated by each of the two N-silylated anilide ligands in a highly distorted tetra-hedral environment. Two N-Si-N ligands are arranged in a cis fashion around the Zn(II) atom. The Zn-Namine bonds [2.2315 (12) Å] are much longer than the Zn-Nanilide bonds [1.9367 (11) Å].

| S-EPMC4719856 | biostudies-literature

Crystal structure of 2-{[(E)-(4-anilinophen-yl)iminium-yl]meth-yl}-5-(di-ethyl-amino)-phenolate.

Project description:The title compound, C23H25N3O, crystallized with one single mol-ecule in the asymmetric unit and is present in the zwitterionic form. There is an intra-molecular N-H⋯O hydrogen bond in the mol-ecule with the phenol ring being inclined to the central benzene ring by 20.67 (14)°. The terminal amino-phenyl ring forms a dihedral angle of 54.21 (14)° with the central benzene ring. The two outer aromatic rings are inclined to one another by 74.54 (14)°. In the crystal, the mol-ecules are connected by N-H⋯O hydrogen bonds, with adjacent molecules related by a 21 screw axis, generating -A-B-A-B- zigzag chains extending along [010]. The chains are linked via C-H⋯π and π-π inter-actions [with a centroid-centroid distance of 3.444 (3) Å] between the benzene ring and the imino group of symmetry-related mol-ecules, forming slabs lying parallel to (100).

| S-EPMC4719807 | 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