Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl (2E)-2-cyano-3-(dimethyl-amino)-prop-2-enoate.

ABSTRACT: In the title compound, C(7)H(10)N(2)O(2), the dimethyl-amino group is twisted slightly relative to the acrylate fragment, forming a dihedral angle of 11.6?(1)°. In the crystal, molecules are linked via pairs of bifurcated C-H/H?O hydrogen bonds, forming inversion dimers, which are further connected by C-H?N hydrogen bonds into chains along the a-axis direction.

SUBMITTER: Kant R

PROVIDER: S-EPMC3515226 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl (2E)-2-cyano-3-(dimethyl-amino)-prop-2-enoate.

Kant Rajni R Gupta Vivek K VK Kapoor Kamini K Patil D R DR Salunkhe D K DK Deshmukh Madhukar B MB

Acta crystallographica. Section E, Structure reports online 20121013 Pt 11

In the title compound, C(7)H(10)N(2)O(2), the dimethyl-amino group is twisted slightly relative to the acrylate fragment, forming a dihedral angle of 11.6 (1)°. In the crystal, molecules are linked via pairs of bifurcated C-H/H⋯O hydrogen bonds, forming inversion dimers, which are further connected by C-H⋯N hydrogen bonds into chains along the a-axis direction. ...[more]

PMID: 23284446

Similar Datasets

Ethyl (2E)-2-cyano-3-(1-methyl-1H-pyrrol-2-yl)prop-2-enoate.

Project description:The 15 non-H atoms of the title compound, C(11)H(12)N(2)O(2), are approximately coplanar, the r.m.s. deviation being 0.145?Å. The major deviation from coplanarity is seen in a twist between the ethene (E configuration) and pyrrole rings [C-C-N-C torsion angle = -8.26?(18)°]. The carbonyl O and cyano N atoms are syn to each other. In the crystal, supra-molecular linear tapes linked by C-H?O and C-H?N inter-actions are further connected by C-H??(pyrrole) inter-actions.

| S-EPMC3200670 | biostudies-other

Crystal structure of ethyl (2Z)-2-cyano-3-[(3-methyl-1-phenyl-1H-pyrazol-5-yl)amino]-prop-2-enoate.

Project description:The title compound, C16H16N4O2, crystallizes with two mol-ecules in the asymmetric unit, one of which shows disorder of the acetate group over two sets of sites in a 0.799?(2):0.201?(2) ratio. The phenyl group has a similar but opposite sense of twist relative to the pyrazole ring in the two mol-ecules, as indicated by the syn N-N-Car-Car (ar = aromatic) torsion angles of 39.7?(2) and -36.9?(2)°. Each mol-ecule features an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring. In the crystal, C-H?O and C-H?N inter-actions direct the packing into a layered structure parallel to (110).

| S-EPMC4257344 | biostudies-literature

2-Amino-4-methyl-pyridinium (E)-3-carb-oxy-prop-2-enoate.

Project description:In the title salt, C(6)H(9)N(2) (+)·C(4)H(3)O(4) (-), the dihedral angle between the pyridine ring and the plane formed by the hydrogen fumarate anion is 85.67?(6)°. Excluding the amino and methyl groups, the atoms of the cation are coplanar, with a maximum deviation of 0.005?(1)?Å. In the crystal structure, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H?O hydrogen bonds, forming an R(2) (2)(8) ring motif. These motifs are further connected through N-H?O and C-H?O hydrogen bonds, leading to a supra-molecular chain along the c axis. These chains are further cross-linked via a pair of O-H?O hydrogen bonds involving centrosymmetrically related hydrogen fumarate anions, forming a two-dimensional network parallel to (101). These planes are further interconnected by O-H?O interactions into a three-dimensional network.

| S-EPMC3007340 | biostudies-literature

(2E,4E)-2-Cyano-5-dipropyl-amino-N,N-dimethyl-penta-2,4-dienamide.

Project description:In the title compound, C(14)H(23)N(3)O, the n-propyl group is disordered over two orientations with an occupancy ratio of 0.778 (3):0.222 (3). In the crystal, mol-ecules are linked by pairs of weak C-H⋯O inter-actions into inversion dimers with an R(2) (2)(14) graph-set motif.

| S-EPMC3344454 | biostudies-literature

2-Eth-oxy-ethyl (Z)-2-cyano-3-[(N-phenyl-carbamo-yl)amino]-prop-2-enoate.

Project description:The crystal structure of the title compound, C(15)H(17)N(3)O(4), is stabilized by inter-molecular N-H⋯N hydrogen bonds. An intra-molecular N-H⋯O hydrogen bond also occurs.

| S-EPMC3274966 | biostudies-literature

Methyl (2E)-2-[(2,4-dioxo-1,3-thia-zolidin-3-yl)meth-yl]-3-phenyl-prop-2-enoate.

Project description:In the title compound, C(14)H(13)NO(4)S, the thia-zolidine ring is essentially planar [maximum deviation = 0.010?(2)?Å for the carbonyl C atom between the N and S atoms] and is oriented at a dihedral angle of 60.1?(1)° with respect to the benzene ring. In the crystal, mol-ecules are linked into zigzag chains running along the c axis by C-H?O hydrogen bonds. The crystal packing is further stabilized by C-H?? inter-actions involving the benzene ring.

| S-EPMC3275016 | biostudies-literature

Methyl (2E)-2-({2-[(2E)-2-benzyl-idene-3-meth-oxy-3-oxoprop-yl]-1,3-dioxoindan-2-yl}meth-yl)-3-phenyl-prop-2-enoate.

Project description:In the title compound, C(31)H(26)O(6), the five-membered ring of the indane unit adopts a slight envelope conformation with the flap atom displaced by 1.38 (14) Å. 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, pairs of C-H⋯O hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R(2) (2)(22) ring motifs. The crystal packing is further stabilized by C-H⋯π inter-actions.

| S-EPMC3344660 | biostudies-literature

(2E)-3-[4-(Dimethyl-amino)-phen-yl]-1-(2,5-dimethyl-3-thien-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(17)H(19)NOS, contains two independent mol-ecules which differ in the dihedral angles between the five- and six-membered rings [12.52?(10) and 4.63?(11)°]. Weak inter-molecular C-H?O hydrogen bonds link the two independent mol-ecules into pseudocentrosymmetric dimers. In one mol-ecule, the O atom of the carbonyl group is disordered over two positions in a 0.699?(4):0.301?(4) ratio.

| S-EPMC3008074 | biostudies-literature

(E)-2-Cyano-3-[4-(dimethyl-amino)phen-yl]-N-phenyl-prop-2-enamide.

Project description:In the title compound, C(18)H(17)N(3)O, the dihedral angle between the phenyl and benzene rings is 11.22?(14)°. Apart from the methyl H atoms, the mol-ecule is close to planar, with a maximum deviation of 0.145?(3)?Å. Intra-molecular C-H?O and C-H?N inter-actions occur. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds occur, resulting in an R(2) (2)(12) ring motif. Further C-H?N and C-H?O bonds generate R(1) (2)(7) and R(2) (2)(22) motifs and a C-H?? inter-action also occurs.

| S-EPMC2969614 | biostudies-literature

2,5-Dioxopyrrolidin-1-yl 2-methyl-prop-2-enoate.

Project description:In the title compound, C8H9NO4, the pyrrolidine ring (r.m.s. deviation 0.014 Å) is almost normal to the mean plane of the propenoate group (r.m.s deviation 0.028 Å), making a dihedral angle of 86.58 (4)°. In the crystal, mol-ecules are linked via pairs of weak C-H⋯O hydrogen bonds, forming inversion dimers which stack along the c axis.

| S-EPMC3998608 | 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