Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(3-Fluoro-4-methyl-anilino)-2-methyl-idene-4-oxo-butanoic acid.

ABSTRACT: The title compound, C12H12FNO3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the 3-fluoro-4-methyl-phenyl ring and the oxo-amine group is 25.7?(7)° in mol-ecule A and 71.3?(7)° in mol-ecule B, while the mean plane of the 2-methyl-idene-4-oxo-butanoic acid group is twisted by 76.2?(1)° from that of the oxo-amine group in mol-ecule A and by 76.2?(4)° in mol-ecule B. In the crystal, N-H?O and O-H?O hydrogen bonds [the latter forming an R 2 (2)(8) graph-set motif] link the mol-ecules into a two-dimensional network parallel to the ac plane.

SUBMITTER: Nayak PS

PROVIDER: S-EPMC3885031 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(3-Fluoro-4-methyl-anilino)-2-methyl-idene-4-oxo-butanoic acid.

Nayak Prakash S PS Narayana B B Jasinski Jerry P JP Yathirajan H S HS Kaur Manpreet M

Acta crystallographica. Section E, Structure reports online 20131109 Pt 12

The title compound, C12H12FNO3, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. The dihedral angle between the mean planes of the 3-fluoro-4-methyl-phenyl ring and the oxo-amine group is 25.7 (7)° in mol-ecule A and 71.3 (7)° in mol-ecule B, while the mean plane of the 2-methyl-idene-4-oxo-butanoic acid group is twisted by 76.2 (1)° from that of the oxo-amine group in mol-ecule A and by 76.2 (4)° in mol-ecule B. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds [the l ...[more]

PMID: 24454206

Similar Datasets

4-(4-Iodo-anilino)-2-methyl-ene-4-oxo-butanoic acid.

Project description:In the title compound, C11H10INO3, an addition product of itaconic acid anhydride and 4-iodo-aniline, the least-squares planes defined by the atoms of the aromatic moiety and the non-H atoms of the carb-oxy-lic acid group enclose an angle of 74.82?(11)°. In the crystal, classical O-H?O hydrogen bonds formed by carb-oxy-lic groups, as well as N-H?O hydrogen bonds formed by amide groups, are present along with C-H?O contacts. Together, these connect the mol-ecules into dimeric chains along the b-axis direction.

| S-EPMC3588263 | biostudies-literature

2-(9H-Fluoren-9-yl)-4-(4-fluoro-anilino)-4-oxo-butanoic acid.

Project description:In the title compound, C23H18FNO3, the tricyclic 9-fluorenyl system is approximately planar (r.m.s. deviation = 0.0279?Å). The N-C(=O) bond length is comparatively short [1.359?(3)?Å], which is typical for such conjugated systems. The N atom has a planar configuration [sum of bond angles= 359.8°] due to conjugation of its lone pair with the ?-system of the carbonyl group. In the crystal, a three-dimensional network is formed through N-H?O and O-H?O hydrogen bonds between the amide and carb-oxy-lic acid groups and carbonyl O-atom acceptors.

| S-EPMC3685102 | biostudies-literature

4-[(4-Bromo-phenyl)amino]-2-methyl-idene-4-oxo-butanoic acid.

Project description:In the title compound, C11H10BrNO3, two independent mol-ecules (A and B) crystallize in the asymmetric unit. The dihedral angles between the mean planes of the 4-bromo-phenyl ring and amide group are 24.8?(7) in mol-ecule A and 77.1?(6)° in mol-ecule B. The mean plane of the methyl-idene group is further inclined by 75.6?(4) in mol-ecule A and 72.5?(6)° in mol-ecule B from that of the amide group. In the crystal, N-H?O hydrogen bonds formed by amide groups and O-H?O hydrogen bonds formed by carb-oxy-lic acid groups are observed and supported additionally by weak C-H?O inter-actions between the methyl-idene and amide groups. Together, these link the mol-ecules into chains of dimers along [110] and form R 2 (2)(8) graph-set motifs.

| S-EPMC4120590 | biostudies-literature

4-[(4-Acetyl-phen-yl)amino]-2-methyl-idene-4-oxo-butanoic acid.

Project description:In the title compound, C13H13NO4, the N-C(=O) bond length of 1.354?(2)?Å is indicative of amide-type resonance. The dihedral angle between the mean planes of the benzene ring and oxo-amine group is 36.4?(3)°, while the mean plane of the 2-methyl-idene group is inclined by 84.2?(01)° from that of the oxo-amine group. In the crystal, classical O-H?O hydrogen bonds formed by the carb-oxy-lic acid groups and weak N-H?O weak inter-actions formed by the amide groups and supported by weak C-H?O inter-actions between the 2-methyl-idene, phenyl and acetyl groups with the carb-oxy-lic acid, oxo-amine and acetyl O atoms, together link the mol-ecules into dimeric chains along [010]. The O-H?O hydrogen bonds form R 2 (2)(8) graph-set motifs.

| S-EPMC4120591 | biostudies-literature

4-[(2-Fluoro-phen-yl)amino]-4-oxo-butanoic acid.

Project description:The crystal structure of the title compound, C(10)H(10)FNO(3), contains dimers of the asymmetric unit, with R(2) (2)(8) rings arising from inter-molecular O-H?O hydrogen bonding through the carboxyl-ate groups. Adjacent dimeric units are connected to each other through one N-H?O and two C-H?O inter-molecular hydrogen bonds. C-H?O hydrogen bonds involving the aromatic ring and the O atoms of two carboxyl-ate groups form an R(3) (3)(7) ring. The crystal structure is further stabilized by C-H?F inter-actions, giving rise to a three-dimensional network.

| S-EPMC2960699 | biostudies-literature

(E)-2-(2-Fluoro-benzyl-idene)butanoic acid.

Project description:In the crystal structure of the title compound, C(11)H(11)FO(2), the methine CH forms an intra-molecular hydrogen bond with the carboxyl- O atom. The mol-ecules form dimers through hydrogen bonding between carboxyl- groups. These dimers are linked to each other by C-H?O contacts between the benzene and carbonyl groups of adjoining mol-ecules. In addition, there are weak inter-molecular C-H?F contacts.

| S-EPMC2960906 | biostudies-other

2-(4-Ethoxy-benzyl-idene)butanoic acid.

Project description:In the crystal structure of the title compound, C(13)H(16)O(3), dimers are formed due to inter-molecular O-H⋯O hydrogen bonding. There exists an intra-molecular C-H⋯O hydrogen bond which forms a five-membered ring. There is also present a C-H⋯π inter-action between a methyl CH group of an ethyl group and the centroid of the aromatic ring.

| S-EPMC2961990 | biostudies-literature

3-Methyl-2-propionamido-butanoic acid.

Project description:The reaction of propionyl isothio-cyanate with valine was found to give the title compound, C(8)H(15)NO(3), instead of the expected thio-urea product. The whole mol-ecule is non-planar and the carbonyl group is cis to the methyl-butanoic acid group across the C-N bond. Inter-molecular O-H⋯O and N-H⋯O hydrogen bonds build up a two-dimensional network developing parallel to (100).

| S-EPMC2968931 | biostudies-literature

1-[(4-{[(2-Oxo-1,2-dihydro-naphthalen-1-yl-idene)meth-yl]amino}-anilino)methyl-idene]naphthalen-2(1H)-one dihydrate.

Project description:The title compound, C(28)H(20)N(2)O(2)·2H(2)O, comprises a Schiff base mol-ecule with an imposed inversion centre in the middle of p-phenyl-enediamine unit and water mol-ecules of crystallization. In the structure, the Schiff base mol-ecule is present as the keto-amino tautomer with a strong intra-molecular N-H?O hydrogen bond. The Schiff base mol-ecules and water mol-ecules of crystallization create infinite [010] columns through O-H?O hydrogen bonds. Inter-molecular attractions within columns are through additional ?-? inter-actions [centroid-centroid distance = 3.352?(1)?Å] between parallel Schiff base mol-ecules. The columns are joined into infinite (011) layers through weak C-H?O hydrogen bonds. The layers pack in an assembly by van der Waals attractions, only being effective between bordering non-polar naphthalene ring systems.

| S-EPMC3247366 | biostudies-literature

Diethyl 2-[(4-bromo-anilino)methyl-idene]malonate.

Project description:In the title compound, C(14)H(16)BrNO(4), inter-molecular C-H?O hydrogen bonds link the mol-ecules, forming a stable structure. An intra-molecular N-H?O hydrogen bond results in the formation of a six-membered ring and helps to establish the mol-ecular conformation which is almost planar, with an r.m.s deviation of 0.0842?Å.

| S-EPMC3011394 | 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