Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diethyl 2,6-dimethyl-4-[5-(4-methyl-phen-yl)-1H-pyrazol-4-yl]-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

ABSTRACT: In the title compound, C23H27N3O4, the dihydro-pyridine ring adopts a (1,4)B conformation. Intra-molecular C-H?O contacts occur. In the crystal, N-H?O and N-H?N hydrogen bonds and C-H?N contacts connect the mol-ecules into strands along the a-axis direction.

SUBMITTER: Islor AM

PROVIDER: S-EPMC3588819 | biostudies-other | 2012 Dec

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Diethyl 2,6-dimethyl-4-[5-(4-methyl-phen-yl)-1H-pyrazol-4-yl]-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Islor Arun M AM Malladi Shridhar S Telkar Sandeep S Gerber Thomas T Hosten Eric E Betz Richard R

Acta crystallographica. Section E, Structure reports online 20121103 Pt 12

In the title compound, C23H27N3O4, the dihydro-pyridine ring adopts a (1,4)B conformation. Intra-molecular C-H⋯O contacts occur. In the crystal, N-H⋯O and N-H⋯N hydrogen bonds and C-H⋯N contacts connect the mol-ecules into strands along the a-axis direction. ...[more]

PMID: 23468784

Similar Datasets

Diethyl 2,6-dimethyl-4-(5-phenyl-1H-pyrazol-4-yl)-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(22)H(25)N(3)O(4), the dihydro-pyridine ring adopts a flattened boat conformation. The pyrazole ring makes a dihedral angle of 29.04 (5)° with the benzene ring. The mol-ecular structure is stabilized by an intra-molecular C-H⋯O hydrogen bond which generates an S(9) ring motif. In the crystal, mol-ecules are linked via N-H⋯O and C-H⋯N hydrogen bonds into a two-dimensional network parallel to the ab plane. The crystal structure is further consolidated by weak C-H⋯π inter-actions.

| S-EPMC3297939 | biostudies-literature

Diethyl 4-[5-(4-chloro-phen-yl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(22)H(24)ClN(3)O(4), intra-molecular C-H?O and C-H?N hydrogen bonds form S(9) and S(7) ring motifs, respectively. The 1,4-dihydro-pyridine ring adopts a flattened boat conformation. The benzene ring makes a dihedral angle of 33.36?(6)° with the pyrazole ring. In the crystal, pairs of N-H?N hydrogen bonds link the mol-ecules into inversion dimers. The dimers are stacked in column along the a axis through N-H?O and C-H?N hydrogen bonds. The crystal packing also features C-H?? inter-actions involving the pyrazole ring.

| S-EPMC3344438 | biostudies-literature

Diethyl 2,6-dimethyl-4-phenyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:The title mol-ecule, C(19)H(23)NO(4), was synthesized by the reaction of benzaldehyde, ethyl acetoacetate and NH(4)HCO(3). The dihydro-pyridine ring adopts a flattened boat conformation and the plane of the base of the boat forms a dihedral angle of 88.78?(9)° with the phenyl ring. The packing is stabilized by strong inter-molecular N-H?O and weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2969073 | biostudies-literature

Diethyl 4-(4-cyano-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(20)H(22)N(2)O(4), the dihedral angle between the roughly planar dihydro-pyridine ring (r.m.s. deviation = 0.092?Å) and the benzene ring is 87.09?(6)°. One of the eth-oxy side chains is disordered over two orientations in a 0.669?(14):0.331?(14) ratio. In the crystal, mol-ecules are linked by N-H?N hydrogen bonds, generating chains.

| S-EPMC2979369 | biostudies-literature

Diethyl 4-(4-ethoxy-phen-yl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(21)H(27)NO(5), the dihydropyridine ring adopts a boat conformation. The ethoxy-phenyl ring is oriented approximately perpendicular to the planar part of the dihydropyridine ring, making a dihedral angle of 89.45 (6)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, neighbouring mol-ecules are linked into chains along the a axis by N-H⋯O hydrogen bonds and the chains are inter-connected into two-dimensional networks parallel to the ab plane by C-H⋯O hydrogen bonds. The structure is further stabilized by weak C-H⋯π inter-actions.

| S-EPMC2969936 | biostudies-literature

Diethyl 4-[5-(biphenyl-4-yl)-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate ethanol monosolvate.

Project description:In the title compound, C(28)H(29)N(3)O(4)·C(2)H(6)O, the benzene ring makes dihedral angles of 33.72?(13) and 32.86?(13)°, respectively, with the adjacent pyrazole and phenyl rings. In the crystal, the components are connected via inter-molecular N-H?O, N-H?N, O-H?O and C-H?O hydrogen bonds, forming a layer parallel to the bc plane.

| S-EPMC3152003 | biostudies-literature

Diethyl 2,6-dimethyl-4-p-tolyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(20)H(25)NO(4), the 1,4-dihydro-pyridine ring adopts a flattened-boat conformation and forms a dihedral angle of 89.77?(8)° with the benzene ring. Inter-molecular N-H?O hydrogen bonds result in the formation of extended chains parallel to the b axis.

| S-EPMC2970188 | biostudies-literature

Diethyl 4-[4-(dimethyl-amino)phen-yl]-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(21)H(28)N(2)O(4), the dihydro-pyridine ring adopts a flattened boat conformation. The mean plane of the dihydro-pyridine ring and the attached benzene ring form a dihedral angle of 85.1?(1)?Å. One of two ethyl fragments is disordered between two conformations in a 0.67?(4):0.33?(4) ratio. In the crystal structure, mol-ecules related by translation along the a axis are linked into chains via inter-molecular N-H?O hydrogen bonds.

| S-EPMC2983663 | biostudies-literature

Diethyl 4-(4-acetamido-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:The title compound, C(21)H(26)N(2)O(5), was unexpectedly obtained as a by-product in the reaction of ethyl acetoacetate, 4-acetamido-benzaldehyde and urea under microwave irradiation. The dihydro-pyridine ring assumes a flattened boat conformation. Inter-molecular N-H⋯O and weak C-H⋯O hydrogen bonding occurs in the crystal.

| S-EPMC3414982 | biostudies-literature

Dimethyl 2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxyl-ate.

Project description:In the crystal of the title compound, C(11)H(15)NO(4), the mol-ecules are linked into sheets by N-H?O and C-H?O hydrogen bonds. Within the mol-ecule, the 1,4-dihydro-pyridine ring exhibits a distinctive planar conformation [r.m.s. deviation from the mean plane of 0.009?(3)Å], and the other non-H atoms are almost coplanar [r.m.s. deviation = 0.021?(3)?Å] with the 1,4-dihydro-pyridine ring. The conformation of the latter is governed mainly by two intra-molecular C-H?O non-classical inter-actions.

| S-EPMC2970369 | 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