Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-allylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

ABSTRACT: In the title compound, C(18)H(22)N(2)O(3)S, the pyrimidine ring is not planar. It adopts a half-chair conformation The crystal structure is characterized by classical N-H?O and C-H?O inter- and intra-molecular hydrogen bonds, respectively. The title compound exhibits a wide spectrum of biological activities.

SUBMITTER: Nizam Mohideen M

PROVIDER: S-EPMC2960718 | biostudies-literature | 2008 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Ethyl 2-allylsulfanyl-4-(4-methoxyphenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Nizam Mohideen M M Rasheeth A A Huq C A M A CA

Acta crystallographica. Section E, Structure reports online 20080823 Pt 9

In the title compound, C(18)H(22)N(2)O(3)S, the pyrimidine ring is not planar. It adopts a half-chair conformation The crystal structure is characterized by classical N-H⋯O and C-H⋯O inter- and intra-molecular hydrogen bonds, respectively. The title compound exhibits a wide spectrum of biological activities. ...[more]

PMID: 21201789

Similar Datasets

1-Ethyl-6-fluoro-7-(4-methyl-piperazin-4-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylate hexa-hydrate.

Project description:In the title compound, C(17)H(20)FN(3)O(3)·6H(2)O, the pefloxacin (pef) neutral zwitterion is accompanied by six water mol-ecules of hydration. An extensive network of O-H⋯O and N-H⋯O hydrogen bonds help to establish the crystal packing.

| S-EPMC2960169 | biostudies-literature

1-Diphenyl-methyl-4-ethyl-piperazine-1,4-diium dichloride.

Project description:In the title compound, C(19)H(26)N(2) (2+)·2Cl(-), the piperazinediium ring exhibits a chair conformation. The dihedral angle between the two benzene ring planes is 76.45 (13)°. Both amine-group H atoms participate in hydrogen bonding with the two Cl atoms.

| S-EPMC3007029 | biostudies-literature

Ethyl 1-[(2-chloro-1,3-thia-zol-5-yl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate.

Project description:In the title compound, C(10)H(11)ClN(4)O(2)S, the triazole ring carries methyl and ethoxy-carbonyl groups and is bound via a methyl-ene bridge to a chloro-thia-zole unit. There is also evidence for significant electron delocalization in the triazolyl system. Intra- and inter-molecular C-H⋯O hydrogen bonds together with strong π-π stacking inter-actions [centroid-centroid distance 3.620 (1) Å] stabilize the structure.

| S-EPMC2960093 | biostudies-literature

Methyl 1-ethyl-7-methyl-4-oxo-1,4-di-hydro-1,8-naphthyridine-3-carboxyl-ate monohydrate.

Project description:In the structure of the title compound, C(13)H(14)N(2)O(3)·H(2)O, all atoms of the organic molecule except the terminal methyl group of the ethyl group attached to the N atom of the pyridinone ring are roughly coplanar, with an r.m.s. deviation of 0.0897?Å. In the crystal, C-H?O contacts link pairs of naphthyridine mol-ecules into head-to-tail dimers. These are joined by strong O-H?O hydrogen bonds from the water molecules into infinite chains along the a axis.

| S-EPMC3295425 | biostudies-literature

Ethyl 1,4-bis-(4-chloro-phen-yl)-2-methyl-1H-pyrrole-3-carboxyl-ate.

Project description:In the title mol-ecule, C20H17Cl2NO2, the pyrrole moiety makes dihedral angles of 63.42 (11) and 70.43 (12)° with the chlorobenzene rings. The eth-oxy-carbonyl unit is present in a synperiplanar conformation with respect to the pyrrole ring, as indicated by the dihedral angle of 14.5 (3)°. In the crystal, mol-ecules are linked into chains parallel to the a-axis direction by weak C-H⋯O hydrogen bonds.

| S-EPMC3793764 | biostudies-literature

Methyl 3-(2-chlorophenyl)-2-(1H-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)-4-oxo-3-phenylazetidin-2-yl]-4-nitropyr-rolidine-2-carboxylate.

Project description:In the mol-ecule of the title compound, C(37)H(33)ClN(4)O(6), the four-membered β-lactam ring is essentially planar and is oriented at dihedral angles of 30.0 (1), 76.3 (1) and 30.9 (1)° with respect to the methoxy-phenyl ring, the phenyl ring and the indole unit, respectively. The pyrrolidine ring adopts a twist conformation. Intra-molecular C-H⋯Cl and C-H⋯O hydrogen bonds result in the formation of two five- and one six-membered rings. In the crystal structure, inter-molecular C-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules. A weak π⋯π inter-action between the pyrrole rings further stabilizes the structure, with a centroid-centroid distance of 3.806 (2) Å.

| S-EPMC2961341 | biostudies-literature

1,1'-[4-(2-Methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-diyl]diethanone.

Project description:In the title compound, C(18)H(21)NO(3), the 1,4-dihydro-pyridine ring exhibits a flattened boat conformation. The methoxy-phenyl ring is nearly planar [r.m.s. deviation = 0.0723?(1)?Å] and is perpendicular to the base of the boat [dihedral angle = 88.98?(4)°]. Inter-molecular N-H?O and C-H?O hydrogen bonds exist in the crystal structure.

| S-EPMC2971406 | biostudies-literature

Ethyl 1'-[1-(4-methoxyphenyl)-3-phenoxy-4-phenylazetidin-1-yl]-1,3-dioxo-2',3',5',6',7',7a'-hexahydroindan-2-spiro-3'-1'H-pyrrolizine-2'-carboxylate.

Project description:In the title compound, C(34)H(32)N(2)O(7), the methyl group and methylene H atoms of the ethoxycarbonyl substituent are disordered over two positions with site occupancy factors for the major and minor conformers of 0.594 (8) and 0.406 (8), respectively. The unsubstituted ring of the pyrrolizine ring system exhibits a twist conformation, the other an envelope conformation. In the crystal structure, mol-ecules are linked through C-H⋯O hydrogen bonds; intramolecular C-H⋯O interactions are also observed.

| S-EPMC2960533 | biostudies-literature

N'-[(E)-Benzyl-idene]-1-ethyl-7-methyl-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carbohydrazide.

Project description:In the title compound, C(19)H(18)N(4)O(2), the 1,8-naphthyridine ring system is essentially planar [r.m.s. deviation = 0.011 (3) Å]. The dihedral angle between the naphthyridine ring system and the phenyl ring is 28.95 (7)°. The carbohydrazide H atom is involved in an intra-molecular N-H⋯O hydrogen bond, forming a six-membered hydrogen-bonded ring. In the crystal, the mol-ecules arrange themselves into centrosymmetric dimers by means of inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2972033 | biostudies-literature

Ethyl 4-oxo-8-trifluoro-methyl-1,4-dihydro-quinoline-3-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C13H10F3NO3, contains two independent mol-ecules with similar conformations. In the crystal, N-H?O hydrogen bonds link alternating independent mol-ecules into chains in [-110]. In the chain, the quinoline planes of the independent mol-ecules are almost perpendicular to each other, forming a dihedral angle of 89.8?(1)°. ?-? inter-actions between the aromatic rings of quinoline bicycles related by inversion centres [for two independent centrosymmetric dimers, the shortest centroid-centroid distances are 3.495?(1) and 3.603?(1)?Å] link the hydrogen-bonded chains into layers parallel to (110). Weak C-H?F and C-H?O inter-actions further consolidate the crystal packing.

| S-EPMC3588845 | biostudies-other

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