Browse
Submit Data
Databases
API
Help

Dataset Information

39 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 4-methyl-1,3-dioxo-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate.

ABSTRACT: In the title compound, C(13)H(13)NO(4), the fused-ring system is nearly planar, with an r.m.s. deviation of 0.0408 Å. In the crystal, mol-ecules are linked into centrosymmetric dimers by a pair of N-H⋯O hydrogen bonds. The ethyl group is disordered over two positions in a ratio of 0.758 (6):0.242 (6).

SUBMITTER: Li XY

PROVIDER: S-EPMC3297938 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

(1S,3S)-Methyl 6,7-dimeth-oxy-1-phenyl-1,2,3,4-tetra-hydro-isoquinoline-3-carboxyl-ate.

Project description:In the title compound, C(19)H(21)NO(4), an organocatalyst with a tetra-hydro-isoquinoline backbone, the heterocyclic ring assumes a half-boat conformation. The dihedral angle between the aromatic rings is 82.93?(8)°. In the crystal, mol-ecules are linked via N-H?O and C-H?O hydrogen bonds, forming a layer parallel to (10[Formula: see text]).

| S-EPMC3120575 | biostudies-literature

(S)-Benzyl 3-phenyl-carbamoyl-1,2,3,4-tetra-hydro-isoquinoline-2-carboxyl-ate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(24)H(22)N(2)O(3). The heterocyclic ring assumes a twisted boat conformation and N-H⋯O inter-actions help to construct the three-dimensional network within the crystal packing.

| S-EPMC3297931 | biostudies-literature

Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(14)H(16)N(2)O(3), belongs to a group of esters of 2-oxo- and 1,2,3,4-tetra-hydro-pyrimidine-5-carboxylic acids, which exhibit a wide spectrum of biological activities. The dihydro-pyrimidine ring adopts a screw-boat conformation. The crystal packing is stabilized by strong N-H?O and weak C-H?O inter-molecular hydrogen bonds. An intra-molecular C-H?O hydrogen bond is also present.

| S-EPMC2960668 | biostudies-literature

(1R,3S)-Methyl 2-benzyl-6,7-dimeth-oxy-1-phenyl-1,2,3,4-tetra-hydro-isoquinoline-3-carboxyl-ate.

Project description:In the title compound, C(26)H(27)NO(4), a precursor to novel chiral catalysts, the N-containing six-membered ring assumes a half-boat conformation. Various C-H?? interactions and intermolecular short contacts (C?H = 2.81-2.90?Å) link the mol-ecules together in the crystal structure.

| S-EPMC2972025 | biostudies-literature

(1S,3S)-Methyl 2-benzyl-6,7-dimeth-oxy-1-phenyl-1,2,3,4-tetra-hydro-isoquinoline-3-carboxyl-ate.

Project description:In the title compound, C(26)H(27)NO(4), the heterocyclic ring assumes a half-chair conformation and inter-molecular C-H?O inter-actions help to construct the three-dimensional network within the crystal packing.

| S-EPMC3120496 | biostudies-literature

Methyl trans-(±)-1-oxo-2-phenethyl-3-(thio-phen-2-yl)-1,2,3,4-tetra-hydro-isoquinoline-4-carboxyl-ate.

Project description:In the title compound, C(23)H(21)NO(3)S, the piperidine ring of the tetra-hydro-isoquinolinone unit adopts a screw-boat conformation. The thio-phene ring is disordered in a 0.700?(3):0.300?(3) ratio by an approximate 180° rotation of the ring around the C-C bond linking the ring to the tetra-hydro-isoquinolinone unit. The benzene ring of the tetra-hydro-isoquinolinone unit makes dihedral angles of 83.1?(2) and 62.38?(11)° with the major occupancy thio-phene ring and the phenyl ring, respectively. The dihedral angle between the phenyl ring and the thio-phene ring is 71.0?(2)°. In the crystal structure, mol-ecules are linked together by inter-molecular C-H?O and C-H?? inter-actions.

| S-EPMC2969771 | biostudies-literature

Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(12)H(14)N(2)O(4), contains two independent mol-ecules. In one independent mol-ecule, the furanyl fragment is rotationally disordered between two orientations in a 0.625?(6):0.375?(6) ratio. In the crystal, inter-molecular pyrimidine-pyrimidinone N-H?O hydrogen bonds link the mol-ecules into centrosymmetric tetra-mers, which are further associated into ribbons extending in [010] via weak inter-molecular pyrimidine-carboxyl N-H?O hydrogen bonds.

| S-EPMC3009344 | biostudies-literature

1-Methyl-1,2,3,4-tetra-hydro-carbolin-2-ium-3-carboxyl-ate.

Project description:The title compound, C(13)H(14)N(2)O(2), is a natural product isolated from Cicer arietinum L. (chickpea). The benzene ring and pyrrole rings display planar conformations and the piperidine ring has a half-chair conformation. Inter-molecular C-H⋯π inter-actions between a methyl H atom and the pyrrole ring of an adjacent mol-ecule are present in the crystal structure.

| S-EPMC2979936 | biostudies-literature

(1R,3S)-Methyl 6,7-dimeth-oxy-1-(4-meth-oxy-phen-yl)-1,2,3,4-tetra-hydro-isoquinoline-3-carboxyl-ate.

Project description:The title compound, C(20)H(23)NO(5), is the third in a series of tetra-hydoisoquinoline (TIQ) compounds that are precursors to novel chiral catalysts. The N-containing six-membered ring assumes a half-boat conformation. No hydrogen bonding is observed in the crystal structure.

| S-EPMC3011791 | biostudies-literature

Ethyl 4-(4-chloro-phen-yl)-6-methyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(15)ClN(2)O(2)S, the tetra-hydro-pyrimidine ring adopts a twisted boat conformation with the carbonyl group in an s-trans conformation with respect to the C=C double bond of the six-membered tetra-hydro-pyrimidine ring. The mol-ecular conformation is determined by an intra-molecular C-H?? inter-action. The crystal structure is further stabilized by inter-molecular N-H?O mol-ecular chains and centrosymmetric N-H?S dimers.

| S-EPMC2970428 | 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