Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2R)-2-(1,3-Dioxoisoindolin-2-yl)-4-(methyl-sulfan-yl)butanoic acid.

ABSTRACT: The title compound, C(13)H(13)NO(4)S, the 1,3-dioxoisoindolin-2-yl unit is planar (r.m.s. deviation 0.0192?Å) and is oriented at a dihedral angle of 79.14?(18)° to the carboxyl-ate group. An intra-molecular C-H?O hydrogen bond leads to the formation of a planar (r.m.s. deviation 0.0419?Å)R(5) ring motif. In the crystal, mol-ecules are connected through O-H?O and C-H?O hydrogen bonds with R(2) (2)(9) ring motifs into chains extending along the b axis.

SUBMITTER: Raza AR

PROVIDER: S-EPMC2977145 | biostudies-literature | 2009

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(2R)-2-(1,3-Dioxoisoindolin-2-yl)-4-(methyl-sulfan-yl)butanoic acid.

Raza Abdul Rauf AR Tahir M Nawaz MN Saddiqa Aisha A Danish Muhammad M Iqbal M Saeed MS

Acta crystallographica. Section E, Structure reports online 20090725 Pt 8

The title compound, C(13)H(13)NO(4)S, the 1,3-dioxoisoindolin-2-yl unit is planar (r.m.s. deviation 0.0192 Å) and is oriented at a dihedral angle of 79.14 (18)° to the carboxyl-ate group. An intra-molecular C-H⋯O hydrogen bond leads to the formation of a planar (r.m.s. deviation 0.0419 Å)R(5) ring motif. In the crystal, mol-ecules are connected through O-H⋯O and C-H⋯O hydrogen bonds with R(2) (2)(9) ring motifs into chains extending along the b axis. ...[more]

PMID: 21583673

Similar Datasets

(2R)-2-(1,3-Dioxoisoindolin-2-yl)-3-methyl-butanoic acid.

Project description:In the title compound, C(13)H(13)NO(4), the dihedral angle between the nine-membered phthalimino ring system and the carb-oxy-lic acid group is 67.15?(9)°. An intra-molecular C-H?O close contact, which forms an S(6) ring, may help to establish the mol-ecular conformation. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, thereby forming C(7) chains propagating in [010].

| S-EPMC3200837 | biostudies-other

4-(Methyl-sulfan-yl)-2-(p-toluene-sulfonamido)butanoic acid.

Project description:In the title compound, C(12)H(17)NO(4)S(2), the carboxyl groups link the mol-ecules into centrosymmetric dimers through O-H⋯O hydrogen bonds. An N-H⋯O hydrogen bond between the NH group of the l-methio-nine unit and a neighbouring carboxyl group, together with a complementary C-H⋯O contact to one O atom of the sulfonyl group, link the dimers into one-dimensional chains along the crystallographic b axis.

| S-EPMC2961050 | biostudies-literature

Methyl 2-(1,3-dioxoisoindolin-2-yl)acrylate.

Project description:In the title compound, C(12)H(9)NO(4), an important dehydro-amino acid, the acrylate C=C double bond is not parallel to the adjacent carbonyl group and an s-trans configuration is also observed.

| S-EPMC2915346 | biostudies-literature

Crystal structure of (R,S)-2-hy-droxy-4-(methyl-sulfan-yl)butanoic acid.

Project description:The title compound, a major animal feed supplement, abbreviated as HMTBA and alternatively called dl-me-thio-nine hy-droxy analogue, C5H10O3S, (I), was isolated in pure anhydrous monomeric form. The melting point is 302.5 K and the compound crystallizes in the monoclinic space group P21/c, with two conformationally non-equivalent mol-ecules [(I A ) and (I B )] in the asymmetric unit. The crystal structure is formed by alternating polar and non-polar layers running along the bc plane and features an extensive hydrogen-bonding network within the polar layers. The Hirshfeld surface analysis revealed a significant contribution of non-polar H⋯H and H⋯S inter-actions to the packing forces for both mol-ecules.

| S-EPMC7133032 | biostudies-literature

2-(1,3-Dioxoisoindolin-2-yl)propanoic acid.

Project description:The crystal structure of the title compound, C(11)H(9)NO(4), consists of infinite one-dimensional polymeric chains due to inter-molecular O-H⋯O hydrogen bonds between the carboxyl-ate and carbonyl groups. The phthalimide ring system and the C-COO group are planar, with r.m.s. deviations of 0.0253 and 0.0067 Å, respectively, from their mean square planes and the dihedral angle between them is 66.41 (7)°. The mol-ecules are stabilized by C=O⋯π inter-actions and weak intra-molecular C-H⋯O hydrogen bonds.

| S-EPMC2970965 | biostudies-literature

2-(1,3-Dioxoisoindolin-2-yl)ethyl 4-methyl-benzene-sulfonate.

Project description:In the title mol-ecule, C(17)H(15)NO(5)S, the dihedral angle between the essentially planar atoms of the tosyl moiety (the S atom and the seven tolyl C atoms) and the phthalimide moiety is 6.089 (3)°. The mol-ecule is folded about the ethyl-ene bridge, adopting a staggered conformation such that the benzene ring of the tosyl group and the five-membered ring of the phthalimide moiety have a face-to-face orientation with a centroid-to-centroid separation of 3.7454 (12) Å. The crystal structure is stabilized by weak inter-molecular π-π inter-actions between symmetry-related five-membered rings of the phthalimide groups, with a centroid-to-centroid distance of 3.3867 (11) Å. The compound is used for the attachment of a suitable chelate functionality for radiolabeling purposes.

| S-EPMC2960049 | biostudies-literature

(E)-Methyl 2-[(1,3-dioxoisoindolin-2-yl)meth-yl]-3-phenyl-acrylate.

Project description:In the title compound, C(19)H(15)NO(4), the isoindole ring system is essentially planar [maximum deviation = 0.011 (1) Å] and is oriented at a dihedral angle of 75.7 (1)° with respect to the phenyl ring. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯O hydrogen bond. The crystal packing is stabilized by C-H⋯O hydrogen bonds, which generate zigzag chains along the a axis. The crystal packing is further stabilized by a C-H⋯π inter-action.

| S-EPMC3394013 | biostudies-literature

2-[2-(1,3-Dioxoisoindolin-2-yl)acetamido]-acetic acid.

Project description:The title mol-ecule, C(12)H(10)N(2)O(5), is non-planar with dihedral angles of 89.08?(7) and 83.21?(7)° between the phthalimide and acetamide mean planes, and the acetamide and acetic acid mean planes, respectively. In the crystal, symmetry-related mol-ecules are linked via N-H?O and O-H?O hydrogen bonds, forming an undulating two-dimensional network. There are also a number of weak C-H?O inter-actions, leading to the formation of a three-dimensional arrangement.

| S-EPMC3009347 | biostudies-literature

(E)-Methyl 3-(3,4-dimeth-oxy-phen-yl)-2-[(1,3-dioxoisoindolin-2-yl)meth-yl]acrylate.

Project description:In the title compound, C(21)H(19)NO(6), the isoindole ring system is essentially planar [maximum deviation = 0.019?(2)?Å for the N atom] and is oriented at a dihedral angle of 51.3?(1)° with respect to the benzene ring. The two meth-oxy groups are almost coplanar with the attached benzene ring [C-O-C-C = 3.7?(4) and 4.3?(4)°]. The mol-ecular conformation 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 through bifurcated C-H?(O,O) hydrogen bonds having R(1) (2)(5) ring motifs, forming chains along the b-axis direction. The crystal packing is further stabilzed by ?-? inter-actions [centriod-centroid distance = 3.463?(1)?Å].

| S-EPMC3344056 | biostudies-literature

2-(1,3-Dioxoisoindolin-2-yl)acetonitrile.

Project description:The asymmetric unit of the title compound, C(10)H(6)N(2)O(2), contains two independent mol-ecules. The dihedral angles between the acetonitrile and the 1H-isoindole-1,3(2H)-dione units are 69.0 (7)° and 77.0 (5)° in the two mol-ecules. One of the two terminal N atoms is disordered over two positions in a 0.66 (8):0,34 (8) ratio. In the crystal structure, the mol-ecules are linked by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2983393 | 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