Browse
Submit Data
Databases
API
Help

Dataset Information

10 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-2-(2,3-Dimethyl-anilino)-N'-[2-methyl-5-(prop-1-en-2-yl)cyclo-hex-2-enyl-idene]benzohydrazide.

ABSTRACT: The asymmetric unit of the title compound, C(25)H(29)N(3)O, comprises two crystallographically independent mol-ecules. The dihedral angles between the benzene rings in the two mol-ecules are 59.7?(2) and 61.27?(18)°. The cyclo-hexene rings adopt sofa and half-chair conformations. In the crystal, mol-ecules are connected via N-H?O and weak C-H?O hydrogen bonds, forming chains along the a axis. In each mol-ecule, there is an intra-molecular N-H?O hydrogen bond.

SUBMITTER: Bhat MA

PROVIDER: S-EPMC3344081 | biostudies-other | 2012 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

(E)-2-(2,3-Dimethyl-anilino)-N'-[2-methyl-5-(prop-1-en-2-yl)cyclo-hex-2-enyl-idene]benzohydrazide.

Bhat Mashooq A MA Abdel-Aziz Hatem A HA Ghabbour Hazem A HA Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20120321 Pt 4

The asymmetric unit of the title compound, C(25)H(29)N(3)O, comprises two crystallographically independent mol-ecules. The dihedral angles between the benzene rings in the two mol-ecules are 59.7 (2) and 61.27 (18)°. The cyclo-hexene rings adopt sofa and half-chair conformations. In the crystal, mol-ecules are connected via N-H⋯O and weak C-H⋯O hydrogen bonds, forming chains along the a axis. In each mol-ecule, there is an intra-molecular N-H⋯O hydrogen bond. ...[more]

PMID: 22606084

Similar Datasets

2-(2,3-Dimethyl-anilino)benzohydrazide.

Project description:In the title compound, C(15)H(17)N(3)O, the dihedral angle between the benzene rings is 58.05 (9)°. The non-H atoms of the hydrazide group lie in a common plane (r.m.s. deviation = 0.0006 Å) and are close to coplanar with their attached benzene ring [dihedral angle = 8.02 (9)°]. An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring motif in the mol-ecule, and a short intra-molecular contact (H⋯H = 1.88 Å) is also observed. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds into inversion dimers. The crystal packing also features C-H⋯π inter-actions.

| S-EPMC3414975 | biostudies-literature

3-(4-Chloro-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(14)H(16)ClNO, contains two independent mol-ecules, both with the cyclo-hexene ring in a sofa conformation. In the crystal, N-H?O hydrogen bonds link the mol-ecules related by translation along the a axis into two crystallographically independent chains. Weak C-H?? inter-actions are also observed.

| S-EPMC3344021 | biostudies-literature

3-(4-Chloro-anilino)-2,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:In the title compound, C(14)H(16)ClNO, the dihedral angle between the benzene ring and the conjugated part of the cyclo-hexene ring is 61.7?(2)°. Part of the cyclo-hexene ring and one of the attached methyl groups are disordered over two orientations with occupancies of 0.602?(7) and 0.398?(7). In addition, the crystal studied was a racemic twin [Flack parameter = 0.58?(4)]. In the crystal, the mol-ecules are linked into chains in the b-axis direction by inter-molecular N-H?O hydrogen bonds. C-H?O and C-H?Cl inter-actions are also observed.

| S-EPMC3089366 | biostudies-literature

(E)-2-(2,3-Dimethyl-anilino)-N'-(thio-phen-2-yl-methyl-idene)benzohydrazide.

Project description:In the title compound, C(20)H(19)N(3)OS, the central benzene ring makes dihedral angles of 45.36 (9) and 55.33 (9)° with the thio-phene ring and the dimethyl-substituted benzene ring, respectively. The dihedral angle between the thio-phene ring and dimethyl-substituted benzene ring is 83.60 (9)°. The thio-phene ring and the benzene ring are twisted from the mean plane of the C(=O)-N-N=C bridge [maximum deviation = 0.0860 (13) Å], with dihedral angles of 23.86 (9) and 24.77 (8)°, respectively. An intra-molecular N-H⋯O hydrogen bond generates an S(6) ring. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds to the same acceptor atom, forming sheets lying parallel to the bc plane. The crystal packing also features C-H⋯π inter-actions.

| S-EPMC3414973 | biostudies-literature

2-Iodo-3-(4-meth-oxy-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one.

Project description:The cyclo-hexene ring in the title compound, C(15)H(18)INO(2), adopts a sofa conformation. The dihedral angle between the cyclo-hexene (through all ring atoms) and benzene rings is 63.3?(1)°. The mol-ecular conformation features an N-H?I short contact and the crystal packing features C-H?O hydrogen bonds.

| S-EPMC3275251 | biostudies-literature

2-{5,5-Dimethyl-3-[2-(pyridin-2-yl)ethen-yl]cyclo-hex-2-enyl-idene}propane-dinitrile.

Project description:The mol-ecule of the title compound, C(18)H(17)N(3), with the exception of the -C(CH(3))(2) group, is nearly planar [maximum deviation: 0.208?(4), r.m.s. deviation 0.099?(6)?Å] and the disubstituted C atom is displaced by 0.679?(2)?Å from the mean plane through the remaining non-H atoms. In the crystal, the packing is stabilized by weak C-H?? inter-actions.

| S-EPMC3051543 | biostudies-literature

3-(2-Amino-5-nitro-anilino)-5,5-dimethyl-cyclo-hex-2-en-1-one 0.25-hydrate.

Project description:The asymmetric unit of the title compound, C(14)H(17)N(3)O(3)·0.25H(2)O, comprises two independent organic mol-ecules and a water mol-ecule lying on a crystallographic twofold rotation axis with 50% site occupancy. In both independent mol-ecules, the cyclo-hexene rings adopt envelope conformations but superposition of the two molecules shows that the flap atoms point in opposite directions. In the crystal, N-H?O and C-H?O hydrogen bonds inter-connect adjacent mol-ecules into a three-dimensional network. Weak inter-molecular ?-? aromatic stacking inter-actions [centroid-centroid distances = 3.4985?(9) and 3.6630?(9)?Å] are also observed.

| S-EPMC3008006 | biostudies-literature

(E)-3-Hy-droxy-5,5-dimethyl-2-(3-phenyl-prop-2-en-1-yl)cyclo-hex-2-en-1-one.

Project description:Five of the atoms of the six-membered cyclo-hexene ring of the title compound, C(17)H(20)O(2), are essentially coplanar (r.m.s. deviation = 0.006?Å), with the sixth (the dimethyl-methyl C atom) deviating from the mean plane of the five atoms by 0.610?(2)?Å. This plane is nearly perpendicular to the cinnamyl portion, the two planes being aligned at 85.1?(1)°. Two mol-ecules are linked by an O-H?O hydrogen bond about a center of inversion. The cyclo-hexene ring is disordered over two directly overlapping positions. As a result, the hy-droxy group and the keto O atom cannot be distinguished from one another.

| S-EPMC3200708 | biostudies-literature

2-Hydr-oxy-N'-[(1E,2E)-3-phenyl-prop-2-enyl-idene]benzohydrazide.

Project description:In mol-ecule of the title compound, C(16)H(14)N(2)O(2), the two aromatic rings form a dihedral angle of 6.93?(3)° and an intramolecular N-H?O hydrogen bond occurs. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules into zigzag chains running in the [10] direction.

| S-EPMC2959358 | biostudies-literature

4-(2,3-Dimethyl-anilino)pent-3-en-2-one.

Project description:In the title compound, C(13)H(17)NO, the dihedral angle between the aryl ring and the amino-acryl-aldehyde mean plane [N-C=C-C=O; maximum deviation = 0.0144?(9)?Å] is 53.43?(4)°. There is an intra-molecular N-H?O hydrogen bond involving the amine and carbonyl groups. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming chains propagating along [001].

| S-EPMC3470305 | 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