Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-hy-droxy-methyl-1,2,3,4-tetra-hydro-isoquinolin-1-one.

ABSTRACT: In the title compound, C10H11NO2, two independent but virtually superimposable mol-ecules, A and B, comprise the asymmetric unit. The heterocyclic ring in each mol-ecule has a screw-boat conformation, and the methyl-hydroxyl group occupies a position to one side of this ring with N-C-C-O torsion angles of -55.30?(15) (mol-ecule A) and -55.94?(16)° (mol-ecule B). In the crystal, O-H?O and N-H?O hydrogen bonding leads to 11-membered {?HNCO?HO?HNC2O} heterosynthons, involving three different mol-ecules, which are edge-shared to generate a supra-molecular chain along the a axis. Inter-actions of the type C-H?O provide additional stability to the chains, and link these into a three-dimensional architecture.

SUBMITTER: Caracelli I

PROVIDER: S-EPMC4571395 | biostudies-literature | 2015 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-hy-droxy-methyl-1,2,3,4-tetra-hydro-isoquinolin-1-one.

Caracelli Ignez I Hino Camila Lury CL Zukerman-Schpector Julio J Biaggio Francisco Carlos FC Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150708 Pt 8

In the title compound, C10H11NO2, two independent but virtually superimposable mol-ecules, A and B, comprise the asymmetric unit. The heterocyclic ring in each mol-ecule has a screw-boat conformation, and the methyl-hydroxyl group occupies a position to one side of this ring with N-C-C-O torsion angles of -55.30 (15) (mol-ecule A) and -55.94 (16)° (mol-ecule B). In the crystal, O-H⋯O and N-H⋯O hydrogen bonding leads to 11-membered {⋯HNCO⋯HO⋯HNC2O} heterosynthons, involving three different mol-ec ...[more]

PMID: 26396795

Similar Datasets

7-Hy-droxy-1,2,3,4-tetra-hydro-quinolin-2-one dihydrate.

Project description:The asymmetric unit of the title compound, C(9)H(9)NO(2)·2H(2)O, comprises two independent organic mol-ecules and four water mol-ecules of crystallization. The heterocyclic rings are not planar: in one mol-ecule, the C atom bearing the O atom and the adjacent methyl-ene C atom are displaced by 0.320 (3) and 0.677 (3) Å, respectively, from the other eight atoms of the fused ring system. Equivalent values of 0.243 (3) and 0.659 (3) Å apply to the second mol-ecule. In the crystal, the components are linked by N-H⋯O and O-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3393305 | biostudies-literature

Methyl 2-acetamido-2-(4-hy-droxy-2-methyl-1,3-dioxo-1,2,3,4-tetra-hydro-isoquinolin-4-yl)-4-methyl-penta-noate.

Project description:In the isoquinoline ring system of the title mol-ecule, C(19)H(24)N(2)O(6), the N-heterocyclic ring is in a half-boat conformation. The mol-ecular structure is stabilized by an intra-molecular O-H?O hydrogen bond, which generates an S(7) ring motif. In the crystal, mol-ecules are linked via inter-molecular bifurcated N-H?(O,O) and weak C-H?O hydrogen bonds into a three-dimensional network.

| S-EPMC3151770 | biostudies-literature

Crystal structure of methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate monohydrate.

Project description:The title hydrate, C13H14N2O4·H2O, crystallizes with two formula units in the asymmetric unit (Z' = 2). The dihedral angles between the planes of the tetra-hydro-pyrimidine ring and the 4-hy-droxy-phenyl ring and ester group are 86.78?(4) and 6.81?(6)°, respectively, for one mol-ecule and 89.35?(4) and 3.02?(4)° for the other. In the crystal, the organic mol-ecules form a dimer, linked by a pair of N-H?O hydrogen bonds. The hydroxy groups of the organic mol-ecules donate O-H?O hydrogen bonds to water mol-ecules. Further, the hy-droxy group accepts N-H?O hydrogen bonds from amides whereas the water mol-ecules donate O-H?O hydrogen bonds to the both the amide and ester carbonyl groups. Other weak inter-actions, including C-H?O, C-H?? and ?-?, further consolidate the packing, generating a three-dimensional network.

| S-EPMC5120719 | biostudies-literature

2-Methyl-1,2,3,4-tetra-hydro-isoquinolin-6-yl N-phenyl-carbamate.

Project description:In the mol-ecule of the title compound, C(17)H(18)N(2)O(2), the piperidine ring adopts a half-chair form. The two benzene rings are individually planar and make a dihedral angle of 53.90°. The crystal structure is stabilized by inter-molecular N-H⋯N hydrogen bonds and π-π stacking inter-actions (centroid-centroid distance = 3.962 Å).

| S-EPMC2977739 | biostudies-literature

5-Acetyl-4-(3-hy-droxy-phen-yl)-6-methyl-1,2,3,4-tetra-hydro-pyrimidin-2-one-tris-(hy-droxy-meth-yl)ammonium chloride (2/1).

Project description:The asymmetric unit of the title compound, 2C13H14N2O3·C3H10NO3 (+)·Cl(-), contains two independent mol-ecules (A and B) of the title pyrimidine derivative and one ion-pair of tris-(hy-droxy-meth-yl)ammonium chloride. The pyrimidine ring in each pyrimidine derivative has a half-chair conformation. Its mean plane is inclined to the benzene ring by 87.2?(3)° in mol-ecule A and 85.7?(2)° in mol-ecule B. In the crystal, the pyrimidine derivatives are connected to each other by N-H?O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked via O-H-Cl hydrogen bonds, forming corrugated sheets lying parallel to the bc plane. The sheets are linked via C-H?O hydrogen bonds, forming a three-dimensional framework. The tris-(hy-droxy-meth-yl)ammonium chloride mol-ecules are located in the cages of the framework. There are also further C-H?O hydrogen bonds and C-H?? inter-actions present in the three-dimensional framework structure. Both the cation and chloride anion of the tris-(hy-droxy-meth-yl)ammonium chloride ion pair are disordered over two positions, with a refined occupancy ratio of 0.418?(8):0.582?(8) for the cation and 0.71?(4):0.29?(4) for the anion.

| S-EPMC3885040 | biostudies-literature

Crystal structure of 2-methyl-1,2,3,4-tetra-hydro-iso-quinoline trihydrate.

Project description:The crystal structure of the title compound, C10H13N·3H2O, a heterocyclic amine, was determined in the presence of water. The compound co-crystallizes with three water mol-ecules in the asymmetric unit, which leads to the formation of hydrogen bonding in the crystal.

| S-EPMC7057357 | biostudies-literature

4-Chloro-N-methyl-2-(1,2,3,4-tetra-hydro-isoquinolin-1-yl)aniline.

Project description:The racemic title compound, C(16)H(17)ClN(2), shows a tetra-hydro-isoquinoline skeleton with a 4-chloro-N-methyl-aniline group linked to the C atom at position 1. The dihedral angle between the benzene rings is 85.82?(4)°. An intra-molecular N-H?N hydrogen bond occurs. In the crystal, mol-ecules are linked through inter-molecular C-H?? inter-actions.

| S-EPMC3011792 | biostudies-literature

Crystal structure of cis-1-(2-methyl-1,2,3,4-tetra-hydro-quinolin-4-yl)azepan-2-one.

Project description:In the title compound, C16H22N2O, the azepan-2-one ring adopts a chair conformation, while the 1,2,3,4-tetra-hydro-pyridine ring adopts a half-chair conformation. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming supra-molecular chains propagated along [10-1], with weak C-H⋯O inter-actions occurring between the chains.

| S-EPMC4186183 | biostudies-literature

1-(3-Hy-droxy-5,8-dimeth-oxy-4-methyl-1,2,3,4-tetra-hydro-1,4-ep-oxy-naphthalen-2-yl)ethan-1-one.

Project description:The stereochemistry and regioschemistry (exo) of the title compound, C15H18O5, were determined by the X-ray analysis. The meth-oxy groups essentially lie in the plane of the benzene ring to which they are attached, as described by the C-O-C C torsion angles of -176.80?(12) and 4.67?(19)°. In the crystal, O-H?O hydrogen bonds and weak C-H?O hydrogen bonds link the mol-ecules, forming chains of R 2 (1)(8) rings along [010].

| S-EPMC4011200 | biostudies-literature

Methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title mol-ecule, C13H14N2O3S, the di-hydro-pyrimidine ring is in a flattened sofa conformation, with the methine C atom forming the flap. The dihedral angle between the mean plane of the five essentially planar atoms of the di-hydro-pyrimidine ring [maximum deviation = 0.056 (4) Å] and the benzene ring is 89.4 (2)°. The O atom of the carbonyl group is in a trans conformation with respect to the C=C bond of the di-hydro-pyrimidine ring. In the crystal, N-H⋯O and O-H⋯S hydrogen bonds connect mol-ecules, forming a two-dimensional network parallel to (001).

| S-EPMC3998391 | 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