Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 1-{4-[(S)-2-(meth-oxy-carbon-yl)pyrrolidin-1-yl]-3,6-dioxocyclo-hexa-1,4-dien-1-yl}pyrrolidine-2-carboxyl-ate.

ABSTRACT: The complete mol-ecule of the title diproline ester quinone, C(18)H(22)N(2)O(6), is generated by a crystallographic twofold axis, which passes through the centre of the benzene ring. Both -CO(2)Me groups are orientated to the same side of the benzene ring, with the carbonyl groups pointing roughly towards each other. The conformation of the proline residue is an envelope. In the crystal, a three-dimensional network is sustained by C-H?O inter-actions involving both the quinone and carbonyl O atoms.

SUBMITTER: Garden SJ

PROVIDER: S-EPMC3007373 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 1-{4-[(S)-2-(meth-oxy-carbon-yl)pyrrolidin-1-yl]-3,6-dioxocyclo-hexa-1,4-dien-1-yl}pyrrolidine-2-carboxyl-ate.

Garden Simon J SJ Skakle Janet M S JM Tiekink Edward R T ER Wardell James L JL

Acta crystallographica. Section E, Structure reports online 20100721 Pt 8

The complete mol-ecule of the title diproline ester quinone, C(18)H(22)N(2)O(6), is generated by a crystallographic twofold axis, which passes through the centre of the benzene ring. Both -CO(2)Me groups are orientated to the same side of the benzene ring, with the carbonyl groups pointing roughly towards each other. The conformation of the proline residue is an envelope. In the crystal, a three-dimensional network is sustained by C-H⋯O inter-actions involving both the quinone and carbonyl O ato ...[more]

PMID: 21588372

Similar Datasets

1,1',2,2',3,3',4,4'-Octa-methyl-ferro-cenium 2,5-dibromo-4-hy-droxy-3,6-dioxocyclo-hexa-1,4-dien-1-olate.

Project description:In the title salt, octa-methyl-ferrocenium bromanilate, [Fe(C(9)H(13))(2)](C(6)HBr(2)O(4)), the Fe atom and the bromanilate anion lie on a mirror plane. The octa-methyl-ferrocenium cation adopts an eclipsed conformation. An intra-molecular O-H⋯O hydrogen bond is present in the bromanilate anion. In the crystal, the cations and anions are stacked alternately, forming a one-dimensional columnar structure along [010].

| S-EPMC3212108 | biostudies-literature

[(Pyrrolidin-1-yl)carbothio-ylsulfan-yl]methyl pyrrolidine-1-carbodithio-ate.

Project description:The title compound, C(11)H(18)N(2)S(4), was unexpectedly obtained during studies on the reactivity of the complex tris-(acac-?(2)O,O')gallium(III) (acac is acetyl-acetonate) with C(4)H(8)NCS(2)H in dichloro-methane. The title compound shows disordered two pyrrolidine rings with major and minor occupancies of 0.546?(4) and 0.454?(4). Two (pyrrolidin-1-yl)carbothio-ylsulfanyl units are linked together through a methyl-ene C atom and weak C-H?S inter-actions are found.

| S-EPMC3011744 | biostudies-literature

Bis(2-{[3-methyl-4-(2,2,2-trifluoro-eth-oxy)-2-pyrid-yl]methyl-sulfan-yl}-1H,3H-benzimidazolium) 2,5-dichloro-3,6-dioxocyclo-hexa-1,4-diene-1,4-diolate.

Project description:The title salt, 2C(16)H(15)F(3)N(3)OS(+)·C(6)Cl(2)O(4) (2-), is composed of two independent cations of a lansoprazole {systematic name 2-([3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl)-1H-benzo[d]imidazole} inter-mediate and a dianion of chloranilic acid. In the cations of the lansoprazole inter-mediate, the dihedral angles between the least-squares planes of the pyridine and benzimidazole rings are 11.1 (6) and 13.1 (5)°, respectively. The dihedral angles between the mean plane of the benzene ring in the chloranilic acid dianion and the pryidine and benzimidazole rings of the two lansoprazole inter-mediate groups are 71.8 (1)/80.5 (7) and 74.2 (4)/74.8 (6)°. In addition to ionic bond inter-actions, the lansoprazole inter-mediate and chloranilic ions are connected by strong N-H⋯O hydrogen bonds, which produce a set of extended O-H⋯O-H⋯O-H chains along the b axis in the (011) plane. In addition, weak C-H⋯O, C-H⋯F, N-H⋯Cl and π-π [centroid-centroid distances = 3.5631 (15), 3.8187 (13), 3.7434 (17) and 3.842 (2) Å] inter-molecular inter-actions are observed, which contribute to crystal packing stability.

| S-EPMC2979375 | biostudies-literature

Diethyl trans-2,5-bis-(4-methoxy-benzyl-sulfan-yl)-1,4-dimethyl-3,6-dioxopiperazine-2,5-carboxyl-ate.

Project description:The title compound, C(28)H(34)N(2)O(8)S(2), was synthesized as part of a project to develop synthetic routes to analogues of sporidesmins, a class of secondary metabolite produced by the filamentous fungi Chaetomium and Pithomyces sp. The complete molecule is generated by crystallographic inversion symmetry: the methoxy group is essentially coplanar with the benzene ring to which it is bonded, a mean plane fitted through the non-H atoms of the aromatic ring and the meth-oxy group having an r.m.s. deviation of 0.0140?Å. Similarly, the ester group is also essentially planar (r.m.s. deviation of a plane fitted through all non-H atoms is 0.0101?Å). There is only one independent C-H?O inter-action, which links together adjacent mol-ecules into a two-dimensional sheet in the bc plane.

| S-EPMC2969498 | biostudies-literature

Crystal structure of dimethyl 2,5-bis-[(di-phen-oxy-phosphor-yl)-oxy]cyclo-hexa-1,4-diene-1,4-di-carboxyl-ate.

Project description:In the title compound, C34H30O12P2, which was synthesized via the esterification of dimethyl 2,5-dioxo-1,4-cyclo-hexa-nedi-carboxyl-ate with diphenyl chloro-phosphate, the mol-ecule has crystallographic inversion symmetry. The dihedral angles between the plane of the cyclo-hexa-1,4-diene ring and those of the two benzene rings of the substituent phosphate groups are 41.0 (1) and 89.5 (1)°, while that with the ester group is 3.1 (3)°. In the crystal, only weak inter-molecular C-H⋯O hydrogen bonds are present.

| S-EPMC4459327 | biostudies-literature

Hexa-kis-(propyl-ammonium) benzene-1,2,4,5-tetra-carboxyl-ate 2,5-dicarb-oxy-benzene-1,4-carboxyl-ate tetra-hydrate.

Project description:The title organic salt, 6C(3)H(10)N(+)·C(10)H(2)O(8) (4-)·C(10)H(4)O(8) (2-)·4H(2)O, contains seven independent entities in the asymmetric unit which comprises three propyl-ammonium cations, two water mol-ecules, half a 2,5-dicarb-oxy-benzene-1,4-carboxyl-ate dianion (H(2)btc(2-)) and half a benzene-1,2,4,5-tetra-carboxyl-ate tetra-anion (btc(4-)), the latter two anions being located about centres of inversion. One of the water mol-ecules is disordered over two positions in a 0.55 (2):0.45 (2) ratio. The combination of mol-ecular ions and water mol-ecules results in an extensive and complex three-dimensional network of hydrogen bonds, the network being made up of nine unique N-H⋯O inter-actions between the ammonium cations and the anions, as well as four unique O-H⋯O inter-actions between the water mol-ecules and the anions.

| S-EPMC3435833 | biostudies-literature

1-[(4,5-Dimethyl-cyclo-hexa-1,4-dien-1-yl)sulfon-yl]-4-methyl-benzene.

Project description:In the title mol-ecule, C(15)H(18)O(2)S, the dimethyl-cyclo-hexa-diene unit is slightly non-planar, having a folded conformation with the two double-bond planes forming a dihedral angle of 3.9?(6)°. Methyl groups of the dimethyl-cyclo-hexa-diene ring tilt away from each other, forming inter-nal C-C-C(Me) angles approximately 11° greater than the exterior angles.

| S-EPMC2960622 | biostudies-literature

Diethyl 1,4-bis-(4-nitro-phen-yl)-1,4-dihydro-1,2,4,5-tetra-zine-3,6-dicarboxyl-ate.

Project description:The complete mol-ecule of the title compound, C(20)H(18)N(6)O(8), is generated by a crystallographic twofold axis. The dihedral angle between the nitrobenzene rings is 43.5 (2)°. The central six-membered ring exhibits a boat conformation. In the crystal structure, weak inter-molecular C-H⋯O inter-actions are observed.

| S-EPMC2979708 | biostudies-literature

4-[2-(Cyclo-hexa-1,4-dien-1-yl)eth-oxy]benzene-1,2-dicarbonitrile.

Project description:In the title compound, C(16)H(14)N(2)O, the dihedral angle between the aromatic rings is 70.23?(6)°. The linking chain has a zigzag conformation. In the crystal, mol-ecules are linked by weak inter-molecular C-H?N hydrogen bonds, forming a zigzag chain along the c axis.

| S-EPMC3247391 | biostudies-literature

2-(Cyclo-hexa-1,4-dien-yl)-2-(4-methoxy-phen-yl)-N,N-dimethyl-ethanaminium chloride.

Project description:In the title compound, C(17)H(24)NO(+)·Cl(-), the cyclo-hexa-1,4-diene ring, which is almost planar, with a maximum deviation of 0.024?(4)?Å from the mean plane, makes a dihedral angle of 66.4?(1)° with the benzene ring. In the crystal, inter-molecular N-H?Cl and C-H?Cl hydrogen bonds link the mol-ecules into an infinite chain along the b axis.

| S-EPMC2977347 | 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