Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Diethyl 1-(4-methyl-phen-yl)-3-phenyl-5-oxopyrrolidine-2,2-dicarboxyl-ate.

ABSTRACT: In the title compound, C(23)H(25)NO(5), the lactam ring adopts an envelope conformation and both eth-oxy-carbonyl side chains show an s-cis conformation: one is nearly planar, the dihedral angle between CO(2) and OCH(2)CH(3) groups being 7.95?(14)° and the other is almost orthogonal, the C-O-C-C torsion angle being 85.33?(9)°. Dimers related by inversion symmetry are stabilized by C-H?O hydrogen bonds. The crystal structure is consolidated by weak intermolecular C-H?O inter-actions. Weak intra-molecular inter-actions of the same kind also occur.

SUBMITTER: Ray JK

PROVIDER: S-EPMC3007313 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Diethyl 1-(4-methyl-phen-yl)-3-phenyl-5-oxopyrrolidine-2,2-dicarboxyl-ate.

Ray Jayanta Kumar JK Barman Gopa G Canle L M M Fernández P M I MI Santaballa J A JA

Acta crystallographica. Section E, Structure reports online 20100724 Pt 8

In the title compound, C(23)H(25)NO(5), the lactam ring adopts an envelope conformation and both eth-oxy-carbonyl side chains show an s-cis conformation: one is nearly planar, the dihedral angle between CO(2) and OCH(2)CH(3) groups being 7.95 (14)° and the other is almost orthogonal, the C-O-C-C torsion angle being 85.33 (9)°. Dimers related by inversion symmetry are stabilized by C-H⋯O hydrogen bonds. The crystal structure is consolidated by weak intermolecular C-H⋯O inter-actions. Weak intra-m ...[more]

PMID: 21588396

Similar Datasets

Diethyl 4-acetyl-5-(2-nitro-phen-yl)pyrrolidine-2,2-dicarboxyl-ate.

Project description:The title compound, C(18)H(22)N(2)O(7), was synthesized by the 1,3-dipolar cyclo-addition reaction of but-3-en-2-one, diethyl 2-amino-malonate and 2-nitro-benzaldehyde. In the mol-ecule, the pyrrolidine ring possesses an envelope conformation. Inter-molecular N-H?O and C-H?O hydrogen bonds are present in the crystal structure.

| S-EPMC3011499 | biostudies-literature

2,2-Diethyl 4-methyl 5-(4-nitro-phen-yl)-4-phenyl-pyrrolidine-2,2,4-tricarboxyl-ate.

Project description:The title compound, C(24)H(26)N(2)O(8), was synthesized by the cyclo-addition reaction of methyl 2-phenyl-acrylate, diethyl 2-amino-malonate and 4-nitro-benzaldehyde. The pyrrolidine ring exhibits an envelope conformation. The two benzene rings are located on opposite sides of the pyrrolidine ring and subtend a dihedral angle of 59.16?(14)°. The crystal packing is stabilized by N-H?O and weak C-H?O hydrogen bonding.

| S-EPMC3201539 | biostudies-other

Diethyl 1,8-bis-(4-methyl-phen-yl)-11-oxatricyclo-[6.2.1.0(2,7)]undeca-2,4,6-triene-9,10-dicarboxyl-ate.

Project description:The title compound, C30H30O5, is the Diels-Alder adduct from 1,3-diphenyl-benzo[c]furan and diethyl maleate. The mol-ecule comprises a fused tricyclic system containing two five-membered rings, which are in envelope conformations with the O atom at the flap, and a six-membered ring adopting a boat conformation. The dihedral angle between the 4-methyl-phenyl substituents in the 1- and 8-positions is 62.1?(1)°. The ethyl group of one ester group and the eth-oxy group of the other ester group are disordered over two sets of sites, with occupancy ratios of 0.43?(2):0.57?(2) and 0.804?(7):0.196?(7), respectively. In the crystal, inversion dimers are formed through pairs of C-H?O inter-actions.

| S-EPMC3629530 | biostudies-literature

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

Project description:In the title ester derivative, C28H29NO6·0.5H2O, the 1,4-dihydro-pyridine ring has a flattened boat conformation. The mean plane is almost perpendicular to the attached benzene ring, making a dihedral angle of 86.87?(9)°. The terminal phenyl ring is inclined to the central benzene ring by 67.56?(12)°. In the crystal, mol-ecules are bridged via O-H?O hydrogen bonds involving the partially occupied water mol-ecule, and this arrangement is strengthened by a pair of N-H?O hydrogen bonds and C-H?O inter-actions. The ethyl atoms of one of the ethyl ester groups are disordered over two sites with an occupancy ratio of 0.716?(5):0.284?(5).

| S-EPMC3588479 | biostudies-literature

(4R*,5R*)-Diethyl 2-(4-nitro-phen-yl)-1,3-dioxolane-4,5-dicarboxyl-ate.

Project description:In the title compound, C(15)H(17)NO(8), the nitro group is essentially coplanar with the aromatic ring [dihedral angle = 6.4?(3)?Å]. The five-membered ring has a twist conformation. In the crystal, C-H?O inter-actions link the mol-ecules into a helical chain propagating along [010].

| S-EPMC3344074 | biostudies-literature

Methyl 2,2-bis-(2,4-dinitro-phen-yl)ethano-ate.

Project description:In the title compound, C(15)H(10)N(4)O(10), the dihedral angle between the aromatic rings is 89.05?(16)°. One O atom of one of the nitro groups is disordered over two sites in a 0.70:0.30 ratio. In the crystal, the mol-ecules are linked by weak C-H?O inter-actions.

| S-EPMC3201509 | biostudies-literature

Methyl 9-diethyl-amino-2,2-bis-(4-meth-oxy-phen-yl)-2H-benzo[h]chromene-5-carboxyl-ate.

Project description:In the title compound, C(31)H(29)NO(5), the methyl carboxyl-ate and dimethyl-amino groups on the naphtho-pyran group are almost coplanar with the naphtho-pyran ring system [r.m.s. deviations = 0.08?(2) and 0.161?(2)?Å, respectively]. The dihedral angle between the methyl carboxyl-ate and dimethyl-amino groups is 4.9?(1)°. The pyran ring has an envelope conformation with the quaternary C atom out of plane by 0.4739?(13)?Å. The meth-oxy-phenyl substituent forms a dihedral angle of 16.6?(1)° with the plane of the benzene ring, while the other meth-oxy-phenyl group is almost coplanar, making a dihedral angle of 1.4?(1)°.

| S-EPMC3100025 | 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-hy-droxy-4-methyl-6-oxo-2-phenyl-cyclo-hexane-1,3-dicarboxyl-ate.

Project description:In the title mol-ecule, C(19)H(24)O(6), the cyclo-hexa-none ring adopts a chair conformation. The dihedral angle between the phenyl ring and the best plane through the six atoms of the cyclo-hexa-none ring is 89.68?(7)°. In the crystal structure, mol-ecules are linked via pairs of inter-molecular O-H?O hydrogen bonds into centrosymmetric dimers and these dimers are connected by C-H?O inter-actions into columns down the a axis.

| S-EPMC3007213 | 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