Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 2-[(2,6-dimethyl-phen-yl)hydrazono]-3-oxobutanoate.

ABSTRACT: The title compound, C(14)H(18)N(2)O(3), crystallizes with two independent mol-ecules in the asymmetric unit, having closely comparable geometries. Both mol-ecules are essentially planar [maximum deviations from the mean plane of 0.069?(1) and 0.068?(1)?Å for the two mol-ecules] and contain an intra-molecular N-H?O hydrogen bond which generates a ring with graph-set motif S(6). In the crystal, the mol-ecules are linked into chains along the c axis by inter-molecular C-H?O hydrogen bonds, and inter-molecular C-H?? inter-actions are also present.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2969439 | biostudies-other | 2009

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

Ethyl 2-[(2,6-dimethyl-phen-yl)hydrazono]-3-oxobutanoate.

Fun Hoong-Kun HK Jebas Samuel Robinson SR Padaki Mahesh M Hegde Chitrakar C Isloor Arun M AM

Acta crystallographica. Section E, Structure reports online 20090610 Pt 7

The title compound, C(14)H(18)N(2)O(3), crystallizes with two independent mol-ecules in the asymmetric unit, having closely comparable geometries. Both mol-ecules are essentially planar [maximum deviations from the mean plane of 0.069 (1) and 0.068 (1) Å for the two mol-ecules] and contain an intra-molecular N-H⋯O hydrogen bond which generates a ring with graph-set motif S(6). In the crystal, the mol-ecules are linked into chains along the c axis by inter-molecular C-H⋯O hydrogen bonds, and inte ...[more]

PMID: 21582829

Similar Datasets

Ethyl 2-[(3-chloro-phen-yl)hydrazono]-3-oxobutanoate.

Project description:The mol-ecule of the title oxobutanoate derivative, C(12)H(13)ClN(2)O(3), adopts a keto-hydrazo tautomeric form and is roughly planar, the angle between the benzene ring and the mean plane through the hydrazone and aliphatic chain being 1.49?(6)°. This planarity is further aided by the formation of an intra-molecular N-H?O hydrogen bond which generates an S(6) ring motif. The aromatic ring and aliphatic chain have a trans configuration with respect to the N-N bond. In the crystal packing, centrosymmetric R(2) (2)(16) dimers are formed through pairs of weak C-H?O(3-oxo) inter-actions. These dimers are linked together through weak C-H?O(carboxyl-ate C=O) inter-actions into ribbons along the b-axis direction. These ribbons are stacked along the a-axis direction. The crystal also exhibits Cl?Cl [3.4988?(6)?Å] and C?O [3.167?(2)-3.335?(2)?Å] short contacts.

| S-EPMC2969699 | biostudies-literature

Ethyl 2-[(4-chloro-phen-yl)hydrazono]-3-oxobutanoate.

Project description:The mol-ecule of the title oxobutanoate derivative, C(12)H(13)ClN(2)O(3), is nearly planar; the inter-planar angle between the benzene ring and the mean plane through the hydrazono-3-oxobutanoate unit is 2.69?(3)°. An intra-molecular N-H?O hydrogen bond generates an S(6) ring motif. In the crystal packing, C-H?O(3-oxo) inter-actions link mol-ecules into dimers. The dimers thus formed are linked through C-H?O(carboxyl-ate C=O) inter-actions, leading to the formation of ribbons along the [01] direction, which are stabilized via Cl?Cl [3.2916?(3)?Å] contacts. The ribbons are stacked via C?O contacts [3.2367?(12)-3.3948?(12)?Å].

| S-EPMC2977712 | biostudies-literature

[N-((E)-2-{[2-(Dimethyl-amino)-eth-yl]imino-meth-yl}phen-yl)-N-(2,6-dimethyl-phen-yl)anilinido-?N,N',N'']ethyl-zinc.

Project description:The title eth-yl-zinc complex, [Zn(C(2)H(5))(C(19)H(24)N(3))], bears a tridentate anilinide-aldimine ligand and features one long Zn-N(amine) bond length, attributable to the crowded environment of the coordinated metal, arising from the dimethyl-phenyl group. The Zn(II) ion adopts a distorted tetra-hedral geometry, the dihedral angle between the two benzene rings being 86.05?(16)°.

| S-EPMC3052042 | biostudies-literature

N-(2,6-Dimethyl-phen-yl)succinimide.

Project description:The mol-ecule of the title compound, C(12)H(13)NO(2), lies on a twofold rotation axis that passes through the N and C(para) atoms as well as through the mid-point of the bond between the methyl-ene C atoms. The dihedral angle between the aromatic ring and the amide segment is 75.9?(1)°.

| S-EPMC2979731 | biostudies-literature

N-(2,6-Dimethyl-phen-yl)benzamide.

Project description:The title compound, C(15)H(15)NO, crystallizes with two mol-ecules in the asymmetric unit. The H-N-C=O units are in a trans conformation, similar to that observed in N-(3,4-dimethyl-phen-yl)benzamide, N-(2,6-dichloro-phen-yl)benz-amide and other benzanilides. The central -NHCO- bridging unit is tilted at angles of 17.1?(3) and 16.4?(3)° to the benzoyl ring in the two mol-ecules. The two rings (benzoyl and aniline) are almost orthogonal with respect to each other, making dihedral angles of 86.3?(1) and 86.0?(1)° in the two mol-ecules. N-H?O hydrogen bonds link mol-ecules into infinite chains running along the c axis.

| S-EPMC2961710 | biostudies-literature

2-(4-Bromo-phen-yl)-N-(2,6-dimethyl-phen-yl)acetamide.

Project description:In the title compound, C(16)H(16)BrNO, the dihedral angle between the benzene rings is 69.8?(2)°. In the crystal, N-H?O hydrogen bonds link the mol-ecules into C(4) chains propagating in [100]. Adjacent mol-ecules in the chains are also linked by C-H?O inter-actions which, along with the N-H?O hydrogen bonds, generate R(2) (1)(6) loops.

| S-EPMC3435700 | biostudies-literature

N-(2,6-Dimethyl-phen-yl)maleamic acid.

Project description:The asymmetric unit of the title compound, C(12)H(13)NO(3), contains two independent mol-ecules. The conformation of the N-H bond and the C=O bond in the amide segment are anti to each other. The mol-ecular conformation of each mol-ecule is stabilized by an intra-molecular O-H?O hydrogen bond. In the crystal, mol-ecules are connected through intermolecular N-H?O hydrogen bonds. In addition, there is a carbon-yl-carbonyl dipolar inter-action with an O?C contact of 2.926?(3)?Å.

| S-EPMC2971056 | biostudies-literature

N-(2,6-Dimethyl-phen-yl)succinamic acid.

Project description:In the amide segment of the title compound, C(12)H(15)NO(3) {systematic name: 3-[(2,6-dimethyl-phen-yl)amino-carbon-yl]propionic acid}, the N-H and C=O bonds are anti to each other. The mol-ecules are packed into a two-dimensional array via N-H?O and O-H?O hydrogen bonds.

| S-EPMC2968649 | biostudies-literature

N-(2,6-Dimethyl-phen-yl)benzene-sulfonamide.

Project description:In the crystal structure of the title compound, C(14)H(15)NO(2)S, the N-H bond is trans to one of the S=O double bonds, similar to what is observed in N-(2-methyl-phen-yl)benzene-sulfonamide and other aryl sulfonamides. The two aromatic rings enclose a dihedral angle of 44.9?(1)°. The mol-ecules are connected by inter-molecular N-H?O hydrogen bonds into chains running along the a axis. An intermolecular C-H?O hydrogen bond is also present.

| S-EPMC2960643 | biostudies-literature

3-Ethyl 5-methyl 4-(2,3-dichloro-phen-yl)-2,6-dimethyl-pyridine-3,5-dicarboxyl-ate.

Project description:In the title compound, C(18)H(17)Cl(2)NO(4), an oxidation product of felodipine, the dihedral angle between the benzene and pyridine rings is 75.3?(4)°. The crystal structure is stabilized by intermolecular C-H?O interactions.

| S-EPMC2983690 | 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