Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-3,4,5-Trimeth-oxy-N'-[(4-oxo-4H-chromen-3-yl)methyl-idene]benzo-hydrazide.

ABSTRACT: In the title chromone-tethered benzohydrazide derivative, C20H18N2O6, the atoms of the E-3-(hydrazonometh-yl)-4H-chromen-4-one segment are essentially coplanar, the largest deviation being 0.065?(6)?Å. The dihedral angle between this segment and the benzene ring of the tri-meth-oxy-benzene unit is 40.18?(10)?Å. In the crystal, the mol-ecule is linked to its inverse-symmetry equivalent by pairs of N-H?O hydrogen bonds and C-H?? inter-actions. The -CH=N-NH- segment is stacked on the benzene ring of the chromone unit of a translation-related equivalent mol-ecule [centroid-centroid distance = 3.413?(6)?Å].

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC3998542 | biostudies-literature | 2014 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-3,4,5-Trimeth-oxy-N'-[(4-oxo-4H-chromen-3-yl)methyl-idene]benzo-hydrazide.

Ishikawa Yoshinobu Y Watanabe Kohzoh K

Acta crystallographica. Section E, Structure reports online 20140326 Pt 4

In the title chromone-tethered benzohydrazide derivative, C20H18N2O6, the atoms of the E-3-(hydrazonometh-yl)-4H-chromen-4-one segment are essentially coplanar, the largest deviation being 0.065 (6) Å. The dihedral angle between this segment and the benzene ring of the tri-meth-oxy-benzene unit is 40.18 (10) Å. In the crystal, the mol-ecule is linked to its inverse-symmetry equivalent by pairs of N-H⋯O hydrogen bonds and C-H⋯π inter-actions. The -CH=N-NH- segment is stacked on the benzene ring o ...[more]

PMID: 24826169

Similar Datasets

(E)-4-Meth-oxy-N'-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl-idene]benzo-hydrazide monohydrate.

Project description:In the title hydrate, C19H16N2O4·H2O, the 4H-chromen-4-one segment is slightly twisted, with a dihedral angle between the two six-membered rings of 3.30?(5)°. The dihedral angles between the plane of the pyran-one ring and the hydrazide plane and between the planes of the pyran-one ring and the benzene ring of the p-meth-oxy-benzene unit are 26.69?(4) and 2.23?(3)°, respectively. The mol-ecule is connected to the solvent water mol-ecule by an N-H?O hydrogen bond. In the crystal, there are ?-? stacking inter-actions between centrosymmetrically related pyran-one rings [centroid-centroid distance = 3.5394?(9)?Å], as well as bridges formed by the water mol-ecules via O-H?O hydrogen bonds.

| S-EPMC4120634 | biostudies-literature

(E)-3,4,5-Trimeth-oxy-N'-[(6-meth-oxy-4-oxo-4H-chromen-3-yl)methyl-idene]benzohydrazide monohydrate.

Project description:In the title chromone-tethered benzohydrazide derivative, C21H20N2O7·H2O, the atoms of the 4H-chromen-4-one segment are essentially coplanar (r.m.s. deviation = 0.0073?Å) with the largest deviation from the mean plane [0.012?(3)?Å] being found for the benzene C atom. The dihedral angles between the chromone segment and the hydrazide plane and between the chromone segment and the benzene ring of the tri-meth-oxy-benzene unit are 24.67?(9) and 41.28?(8)?Å, respectively. The mol-ecule is connected to the solvent water mol-ecule by O-H?O hydrogen bonds and weak C-H?O inter-actions. Additional N-H?O inter-actions are observed and together they link the mol-ecules into chains forming a two-dimensional network along (011).

| S-EPMC4158489 | biostudies-other

(E)-4-Methyl-N'-[(4-oxo-4H-chromen-3-yl)methyl-idene]benzohydrazide.

Project description:In the title chromone-tethered benzohydrazide derivative, C18H14N2O3, the 4H-chromen-4-one and the -CH=N-NH-CO- units are each essentially planar, with the largest deviations from thei planes being 0.052?(2) and 0.003?(2)?Å, respectively. The dihedral angles between the 4H-chromen-4-one and the -CH=N-NH-CO- units, the 4H-chromen-4-one unit and the benzene ring of the 4-tolyl group, and the benzene ring of the 4-tolyl group and the -CH=N-NH-CO- unit are 8.09?(7), 9.94?(5) and 17.97?(8)°, respectively. In the crystal, the mol-ecules form two types of centrosymmetric dimers: one by N-H?O hydrogen bonds and the other by ?-? stacking inter-actions between the 4H-chromen-4-one unit and the 4-tolyl group [centroid-centroid distance = 3.641?(5)?Å]. These dimers form one-dimensional assemblies extending along the a-axis direction. Additional ?-? stacking inter-actions between two 4H-chromen-4-one units [centroid-centroid distance = 3.591?(5)?Å] and two 4-tolyl groups [centroid-centroid distance = 3.792?(5)?Å] organize the mol-ecules into a three-dimensional network.

| S-EPMC4011241 | biostudies-literature

3,4,5-Trimeth-oxy-4'-methyl-biphen-yl.

Project description:In the title compound, C16H18O3, the dihedral angle between the benzene rings is 33.4?(2)°. In the crystal, mol-ecules are packed in a zigzag arrangement along the b-axis and are inter-connected via weak C-H?O hydrogen bonds, and C-H?? inter-actions involving the meth-oxy groups and the benzene rings of neighbouring molecules.

| S-EPMC3648328 | biostudies-literature

8-Hydr-oxy-5,6,7-trimeth-oxy-2-phenyl-4H-chromen-4-one.

Project description:In the title compound, C(18)H(16)O(6), the benzopyran group is essentially planar, with the O atoms of the substituent groups lying close to its mean plane. The mol-ecular conformation is governed by intra-molecular inter-actions. The crystal packing is mainly determined by one classical inter-molecular hydrogen bond which gives rise to the formation of an infinite chain along the a axis.

| S-EPMC2961207 | biostudies-literature

(E)-4-Meth-oxy-N'-(3,4,5-trimeth-oxy-benzyl-idene)benzohydrazide.

Project description:In the asymmetric unit of the title compound, C(18)H(20)N(2)O(5), there are two crystallographic independent mol-ecules. Both mol-ecules are twisted; the dihedral angle between the two benzene rings is 7.2?(5)° in one mol-ecule, whereas it is 85.9?(4)° in the other. Of the three meth-oxy groups in the 3,4,5-trimeth-oxy-phenyl unit, two meth-oxy groups at meta positions are approximately coplanar with the benzene plane [C-O-C-C torsion angles of -2.3?(13)-4.8?(11)°], but the other meth-oxy, at the para position, is out of the plane [C-O-C-C of 72.8?(9)° in one mol-ecule and -77.5?(9)° in the other]. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds and weak C-H?O inter-actions into tapes along the b axis. C-H?? inter-actions are also present.

| S-EPMC3297292 | biostudies-literature

N'-(3,4-Dimeth-oxy-benzyl-idene)benzo-hydrazide.

Project description:The crystal structure of the title Schiff base compound, C(16)H(16)N(2)O(3), is characterized by chains of mol-ecules linked by inter-molecular N-H?O hydrogen bonds running along the c axis. Further stabilization is provided by weak C-H?O contacts. The dihedral angle between the aromatic rings is 38.31?(7)°.

| S-EPMC3050232 | biostudies-literature

2-Hydr-oxy-N'-(2-hydr-oxy-3-meth-oxy-5-nitro-benzyl-idene)-3-methyl-benzo-hydrazide.

Project description:In the title compound, C(16)H(15)N(3)O(6), the dihedral angle between the two benzene rings is 0.9?(2)°. The mol-ecule adopts an E configuration with respect to the C=N bond. There are intra-molecular O-H?N and O-H?O hydrogen bonds in the mol-ecule. In the crystal structure, mol-ecules are linked through inter-molecular N-H?O hydrogen bonds to form chains running along the c axis.

| S-EPMC2979167 | biostudies-literature

(E)-4-Hy-droxy-N'-(3,4,5-trimeth-oxy-benzyl-idene)benzohydrazide.

Project description:The title benzohydrazide derivative, C(17)H(18)N(2)O(5), exists in a trans conformation with respect to the C=N double bond. The dihedral angle between the benzene rings is 19.41 (5)°. The two meth-oxy groups at the meta positions of the trimeth-oxy-benzene group are almost coplanar with the ring [C-O-C-C = 1.62 (16) and 178.33 (10)°], whereas the third meth-oxy group, at the para position, is (+)-synclinal with the ring. In the crystal, mol-ecules are linked by N-H⋯O and bifurcated O-H⋯(N,O) hydrogen bonds, as well as weak C-H⋯O inter-actions, into sheets lying parallel to the ac plane. A C-H⋯π inter-action also occurs.

| S-EPMC3247387 | biostudies-literature

3,4,5-Trimeth-oxy-phenol.

Project description:The asymmetric unit of the title compound, C(9)H(12)O(4), consists of two crystallographically independent mol-ecules with similar conformations: essentially planar [r.m.s deviations for C(6)O(4) = 0.0057 and 0.0137?Å] except for the central meth-oxy-methyl group [C-C-O-C torsion angles = 83.3?(2) and 83.9?(2)°]. In the crystal, O-H?O hydrogen bonds link the mol-ecules, generating supra-molecular chains along the b axis.The three-dimensional crystal structure is stabilized by C-H?O and C-H?? inter-actions.

| S-EPMC3515255 | 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