Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[(E)-(2,4,5-Trimeth-oxy-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

ABSTRACT: The title compound, C(21)H(23)N(3)O(4), adopts an E configuration about the central C=N double bond and the pyrazolone ring is almost planar, with a maximum deviation of 0.042 (1) Å. The central pyrazolone ring makes dihedral angles of 51.96 (5) and 3.82 (5)° with the attached phenyl and the trimeth-oxy-substituted benzene rings, respectively. The dihedral angle between the phenyl ring and the trimeth-oxy-substituted benzene ring is 50.19 (5)° and an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The crystal structure is stabilized by inter-molecular C-H⋯O and C-H⋯N hydrogen bonds.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3006971 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2,3-Dimethyl-N-[(E)-2,4,5-trimeth-oxy-benzyl-idene]aniline.

Project description:In the title compound, C(18)H(21)NO(3), the C=N bond has a trans conformation and the benzene rings are oriented at a dihedral angle of 61.32?(6)°. The C atoms of the three meth-oxy groups are all roughly coplanar with their attached ring [deviations = 0.219?(2), -0.097?(2) and -0.137?(2)?Å]. In the crystal, a weak C-H?? inter-action may help to establish the packing.

| S-EPMC3007282 | biostudies-literature

(E)-4-(4-Hydr-oxy-3-nitro-benzyl-idene-amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(18)H(16)N(4)O(4), the dihedral angles between the central pyrazole ring and the pendant substituted and unsubstituted aromatic rings are 4.73?(12) and 44.24?(14)°, respectively. An intra-molecular O-H?O hydrogen bond occurs. In the crystal structure, an inter-molecular C-H?O inter-action may help to consolidate the packing and a short intra-molecular C-H?O contact also occurs.

| S-EPMC2959356 | biostudies-literature

4-{(E)-[2-(4-Iodo-but-oxy)benzyl-idene]amino}-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The title Schiff base compound, C(22)H(24)IN(3)O(2), adopts an E configuration about the central C=N bond. The pyrazolone ring makes a dihedral angle of 49.68 (10)° with its attached phenyl ring. The phenolate plane makes dihedral angles of 16.78 (9) and 50.54 (9)°, respectively, with the pyrazolone ring and the terminal phenyl ring. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal structure, an inter-molecular C-H⋯O hydrogen bond is also observed.

| S-EPMC3006957 | biostudies-literature

3,4-Dimethyl-N-(2,4,5-trimeth-oxy-benzyl-idene)-1,2-isoxazol-5-amine.

Project description:In the title compound, C(15)H(18)N(2)O(4), the aromatic rings on the azomethine double bond are trans to each other [C-C=N-C torsion angle = -178.29?(12)°] and they are approximately coplanar, the dihedral angle between them being 5.0?(1)°.

| S-EPMC3007490 | biostudies-literature

4-[(4-Benzyl-oxybenzyl-idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the title mol-ecule, C(25)H(23)N(3)O(2), two terminal phenyl rings are twisted by 50.20 (6) and 71.26 (5)° from the mean plane (r.m.s. deviation = 0.032 Å) of the central benzyl-idene-amino-pyrazolone fragment. The N atoms of the pyrazole ring have a pyramidal environment, the sums of the valence angles around them being 353.5 (2) and 347.3 (2)°. The crystal structure is stabilized by C-H⋯O interactions.

| S-EPMC3344463 | biostudies-literature

4-[(3,4-Dimeth-oxy-benzyl-idene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The imino-carbon double-bond in the title Schiff base, C(20)H(21)N(3)O(3), has an E configuration; the six-membered aromatic substituent (r.m.s. deviation = 0.012?Å) is nearly coplanar with five-membered pyrazole substituent (r.m.s. deviation = 0.031?Å), the dihedral angle between the two systems being 11.4?(1)°]. The phenyl ring connected to the pyrazole ring is aligned at 45.5?(1)° with respect to this five-membered ring. The N atoms in the ring show pyramidal coordinations.

| S-EPMC3006806 | biostudies-other

(E,E)-1,2-Bis(2,4,5-trimeth-oxy-benzyl-idene)hydrazine.

Project description:The asymmetric unit of the title compound, C(20)H(24)N(2)O(6), contains one half-mol-ecule, the complete mol-ecule being generated by a crystallographic inversion centre. The mol-ecule is nearly planar with a dihedral angle between the two benzene rings of 0.03?(4)° and the central C/N/N/C plane making a dihedral angle of 8.59?(7)° with each of its two adjacent benzene rings. The two meth-oxy groups at the ortho and meta positions are slightly twisted [C-O-C-C torsion angles = 7.23?(12) and 5.73?(13)°], whereas the meth-oxy group at the para position is almost coplanar with the attached benzene ring [C-O-C-C torsion angle = -2.02?(13)°]. The crystal structure is stabilized by a weak C-H?? inter-action.

| S-EPMC3120387 | biostudies-literature

(E)-Methyl N'-(2,4,5-trimeth-oxy-benzyl-idene)hydrazinecarboxyl-ate.

Project description:The title mol-ecule, C(12)H(16)N(2)O(5), adopts a trans configuration with respect to the C=N bond. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into chains in [001], and weak inter-molecular C-H?O inter-actions further link the chains into corrugated layers parallel to the bc plane.

| S-EPMC3213474 | biostudies-literature

4-[(E)-3-Meth-oxy-5-nitro-4-(4-nitro-benz-yloxy)benzyl-idene-amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(26)H(23)N(5)O(7), the central benzene ring makes dihedral angles of 35.08?(6), 48.75?(7) and 69.55?(8)° with the pyrazolone ring, the nitro-benzene ring and the terminal phenyl ring, respectively. An intra-molecular C-H?O inter-action generates an S(6) ring. The packing is stabilized by weak nonclassical inter-molecular C-H?O=C hydrogen bonds that link adjacent mol-ecules into chains.

| S-EPMC3009282 | biostudies-literature

(E)-4-(5-Hydr-oxy-2-methyl-benzyl-idene-amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:The title compound, C(19)H(19)N(3)O(2), is a Schiff base compound derived from 4-amino-anti-pyrine and 5-hydr-oxy-2-methyl-benzaldehyde. The mol-ecule adopts a trans configuration about the central C=N bond. There is an intra-molecular O-H?N hydrogen bond. Futhermore, weak C-H?O hydrogen bonds lead to the formation of a chain developing parallel to the b axis.

| S-EPMC2959250 | biostudies-other

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