Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Redetermination of tetra-methyl tetra-thia-fulvalene-2,3,6,7-tetra-carboxyl-ate.

ABSTRACT: An improved crystal structure of the title compound, C(14)H(12)O(8)S(4), is reported. The structure, previously solved using the heavy-atom method (R = 7.1%), has now been solved using direct methods. Due to the improved quality of the data set an R value of 2.06% could be achieved. In the crystal, C-H?S and C-H?O contacts link the mol-ecules.

SUBMITTER: Katzsch F

PROVIDER: S-EPMC3414288 | biostudies-other | 2012 Aug

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Redetermination of tetra-methyl tetra-thia-fulvalene-2,3,6,7-tetra-carboxyl-ate.

Katzsch Felix F Weber Edwin E

Acta crystallographica. Section E, Structure reports online 20120707 Pt 8

An improved crystal structure of the title compound, C(14)H(12)O(8)S(4), is reported. The structure, previously solved using the heavy-atom method (R = 7.1%), has now been solved using direct methods. Due to the improved quality of the data set an R value of 2.06% could be achieved. In the crystal, C-H⋯S and C-H⋯O contacts link the mol-ecules. ...[more]

PMID: 22904821

Similar Datasets

Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetra-thia-fulvalene-6-carboxyl-ate.

Project description:In the title mol-ecule, C(16)H(20)O(5)S(6), the two five-membered rings form a dihedral angle of 4.7?(3)°. The crystal packing exhibits weak inter-molecular C-H?O hydrogen bonds, which link the mol-ecules into chains propagating in [10], and ?-? inter-actions, indicated by the short distances [3.756?(5)?Å] between the centroids of five-membered rings from mol-ecules related by translation along the b axis.

| S-EPMC2977738 | biostudies-literature

Tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate-tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate (1/1).

Project description:In the title co-crystal, C(22)H(16)O(10)·C(22)H(18)O(8), the independent tetra-methyl 9,10-dihydro-9,10-dioxoanthracene-2,3,6,7-tetra-carboxyl-ate, (I), and tetra-methyl anthracene-2,3,6,7-tetra-carboxyl-ate, (II), components occupy separate crystallographic inversion centers. In (II), the dihedral angles between the mean aromatic plane and the two independent carboxyl-ate planes are 41.32 (10) and -38.35 (10)°. The methyl-carboxyl-ate groups of (I) are disordered, with each resolvable into two groups. In the least disordered carboxyl-ate, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 16.8 (3) and 23.3 (3)°. In the highly disordered group, the apparent angles between the mean aromatic plane and the two partial carboxyl-ate planes [site occupations = 0.510 (3) and 0.490 (3)] are 78.3 (3) and -74.1 (3)°. In addition, this extreme disorder leads to an artificially elongated C(aromatic)-C(carbox-yl) bond.

| S-EPMC3414986 | biostudies-literature

Tetra-methyl 1,1,2-triphenyl-2H-1λ-phosphole-2,3,4,5-tetra-carboxyl-ate.

Project description:The title compound, C(30)H(27)O(8)P (1), was formed as one of two products {(1) and (2) [Krawczyk et al. (2010 ▶). Acta Cryst. E66 (cv2753)]} in the reaction of dimethyl acetyl-enedicarboxyl-ate with triphenyl-phosphine. The mol-ecule of (1) consists of a five-membered ring, in which the P atom is incorporated. One of the phenyl groups of the triphenyl-phosphine migrated to a vicinal C atom during the reaction. The five-membered ring of (1) is corrugated [r.m.s. deviation = 0.0719 (8) Å], whereas that in compound (2) is planar, the r.m.s. deviation being only 0.009 (2) Å.

| S-EPMC3008977 | biostudies-literature

Ethyl 2-phenyl-5-trifluoro-methyl-1,3-thia-zole-4-carboxyl-ate.

Project description:In the title compound, C(13)H(10)F(3)NO(2)S, the dihedral angle between the thia-zole and phenyl rings is 5.15?(1)°. No inter-molecular hydrogen bonding is observed in the crystal structure.

| S-EPMC2959226 | biostudies-literature

Methyl 3,5,5,6,8,8-hexa-methyl-5,6,7,8-tetra-hydro-naphthalene-2-carboxyl-ate (AHTN-COOMe).

Project description:Crystals of the title compound, C(18)H(26)O(2), were grown from ethyl acetate. Due to the racemic precursor, the title compound is also obtained as a racemate. Disorder was observed during structure refinement, originating from two possible half-chair conformations of the non-aromatic ring. The disorder was refined by introducing split positions in the cyclo-hexane ring regarding the two possible R and S-enantiomers at the chiral CH group [ratio 0.744?(3):0.256?(3)]. The crystal structure features pairs of inversion-related molecules connected by pairs of non-classical C-H?O hydrogen bonds.

| S-EPMC3051644 | biostudies-literature

Tetra-methyl biphenyl-2,3,3',4'-tetra-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(20)H(18)O(8), contains two mol-ecules with small geometric differences. The dihedral angles between the benzene rings are 62.94?(12) and 59.99?(12)°. The dihedral angles between the carboxylate groups in the 2- and 3-positions are 81.72?(13) and 65.54?(15)°, respectively. However, the dihedral angles between the carboxylate groups in the 3' and 4'-positions are 67.24?(15) and 59.98?(17)°, respectively.

| S-EPMC2960517 | biostudies-other

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

Methyl 2-(tert-but-oxy-carbonyl-amino)-1,3-thia-zole-5-carboxyl-ate.

Project description:The title compound, C(10)H(14)N(2)O(4)S, was synthesized by the reaction of methyl 2-amino-thia-zole-5-carboxyl-ate and di-tert-butyl carbonate. In this structure, the thia-zole ring is planar (mean deviation = 0.0011 Å). Two weak intra-molecular C-H⋯O hydrogen bonds are formed between two of the methyl groups and one carbonyl O atom, resulting in the formation of two twisted six-membered rings. Inter-molecular N-H⋯N hydrogen bonds link the mol-ecules to form centrosymmetric dimeric units, and the hydrogen-bond scheme is completed by inter-molecular C-H⋯O contacts.

| S-EPMC3007983 | biostudies-literature

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

Project description: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).

| S-EPMC3297938 | biostudies-literature

Dibenzyl 3,3',4,4'-tetra-methyl-5,5'-(ethynedi-yl)bis-(pyrrole-2-carboxyl-ate).

Project description:The title mol-ecule, C(30)H(28)N(2)O(4), has crystallographic twofold rotation symmetry, with the pyrrole planes forming a dihedral angle of 40.49?(4)°. The pyrrole N-H donor and adjacent ester carbonyl acceptor form R(2) (2)(10) hydrogen-bonded rings about inversion centers, leading to chains of hydrogen-bonded mol-ecules along [001].

| S-EPMC2915032 | 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