Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure and Hirshfeld surface analysis of 3-[2-(3,5-di-methyl-phen-yl)hydrazinyl-idene]benzo-furan-2(3H)-one.

ABSTRACT: In the title compound, C₁₆H₁₄N₂O₂, the 2,3-di-hydro-1-benzo-furan ring system is essentially planar and makes a dihedral angle of 3.69 (7)° with the di-methyl-phenyl ring. The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond with an S(6) ring motif. In the crystal, mol-ecules are connected by C-H⋯π and π-π stacking inter-actions, forming a layer lying parallel to the (11) plane. One methyl group is disordered over two orientations, with occupancies of 0.67 (4) and 0.33 (4). Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (51.2%), O⋯H/H⋯O (17.9%), C⋯H/H⋯C (15.2%) and C⋯C (8.1%) contacts.

SUBMITTER: Atioglu Z

PROVIDER: S-EPMC8647749 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure and Hirshfeld surface analysis of (3Z)-7-meth-oxy-3-(2-phenyl-hydrazinyl-idene)-1-benzo-furan-2(3H)-one.

Project description:In the title compound, C15H12N2O3, pairs of mol-ecules are linked into dimers by N-H⋯O hydrogen bonds, forming an R 2 2(12) ring motif, with the dimers stacked along the a axis. These dimers are connected through π-π stacking inter-actions between the centroids of the benzene and furan rings of their 2,3-di-hydro-1-benzo-furan ring systems. Furthermore, there exists a C-H⋯π inter-action that consolidates the crystal packing. A Hirshfeld surface analysis indicates that the most important contacts are H⋯H (40.7%), O⋯H/H⋯O (24.7%), C⋯H/H⋯C (16.1%) and C⋯C (8.8%).

| S-EPMC8423015 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (E)-1-(3,5-di-chloro-2-hy-droxy-phen-yl)-3-(5-methyl-furan-2-yl)prop-2-en-1-one.

Project description:The title chalcone derivative, C14H10Cl2O3, is almost planar, with a dihedral angle of 7.0?(2) ° between the 3,5-di-chloro-2-hy-droxy-phenyl and 5-methyl-furan rings. There is an intra-molecular O-H?O hydrogen bond present forming an S(6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H/H?O hydrogen bonds, enclosing an R 1 2(6) ring motif, forming a 21 helix propagating along the b-axis direction. The inter-molecular inter-actions were qu-anti-fied using Hirshfeld surface analysis.

| S-EPMC6176444 | biostudies-literature

(3-Chloro-phen-yl)[(E)-2-(1,3-di-thio-lan-2-yl-idene)hydrazinyl-idene]methyl 3-chloro-benzoate.

Project description:In the title compound, C17H12Cl2N2O2S2, the di-thia-cyclo-pentane ring has an envelope conformation with one of the methyl-ene C atoms as the flap. The chloro-phenyl rings make a dihedral angle of 82.63?(7)°. In the crystal, ?-? inter-actions between the benzene rings of neighbouring mol-ecules [centroid-centroid distance = 3.547?(2)?Å] link the mol-ecules into inversion dimers. Weak non-classical C-H?X (X = O, N, Cl) inter-actions further consolidate the packing, forming a layer structure parallel to (110).

| S-EPMC3648247 | biostudies-literature

Crystal structures of isomeric 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)benzene-sulfonamide, 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide.

Project description:The crystal structures of three isomeric compounds of formula C14H13Cl2NO2S, namely 3,5-di-chloro-N-(2,3-di-methyl-phen-yl)-benzene-sulfonamide (I), 3,5-di-chloro-N-(2,6-di-methyl-phen-yl)benzene-sulfonamide (II) and 3,5-di-chloro-N-(3,5-di-methyl-phen-yl)benzene-sulfonamide (III) are described. The mol-ecules of all the three compounds are U-shaped with the two aromatic rings inclined at 41.3 (6)° in (I), 42.1 (2)° in (II) and 54.4 (3)° in (III). The mol-ecular conformation of (II) is stabilized by intra-molecular C-H⋯O hydrogen bonds and C-H⋯π inter-actions. The crystal structure of (I) features N-H⋯O hydrogen-bonded R22(8) loops inter-connected via C(7) chains of C-H⋯O inter-actions, forming a three-dimensional architecture. The structure also features π-π inter-actions [Cg⋯Cg = 3.6970 (14) Å]. In (II), N-H⋯O hydrogen-bonded R22(8) loops are inter-connected via π-π inter-actions [inter-centroid distance = 3.606 (3) Å] to form a one-dimensional architecture running parallel to the a axis. In (III), adjacent C(4) chains of N-H⋯O hydrogen-bonded mol-ecules running parallel to [010] are connected via C-H⋯π inter-actions, forming sheets parallel to the ab plane. Neighbouring sheets are linked via offset π-π inter-actions [inter-centroid distance = 3.8303 (16) Å] to form a three-dimensional architecture.

| S-EPMC5418781 | biostudies-literature

4-[2-(4-Chloro-phen-yl)hydrazinyl-idene]-3-methyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(10)H(9)ClN(4)O, the pyrazole ring [maximum deviation = 0.014?(2)?Å] forms a dihedral angle of 7.06?(14)° with the chloro-benzene ring. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(16) ring motifs. The dimers are further connected by N-H?N hydrogen bonds, thereby forming layers lying parallel to the bc plane.

| S-EPMC3201479 | biostudies-literature

(Z)-4-[2-(2,4-Dimethyl-phen-yl)hydrazinyl-idene]-3-methyl-pyrazol-5(1H)-one.

Project description:The mol-ecule of the title compound, C12H14N4O, is roughly planar, with a dihedral angle of 8.0?(8)° between the benzene and pyrazole rings, and an intra-molecular N-H?O hydrogen bond forms an S(6) ring motif. In the crystal, mol-ecules are linked into an inversion dimer by a pair of N-H?O hydrogen bonds, which form an R 2 (2)(8) ring motif.

| S-EPMC3629586 | biostudies-literature

Crystal structure of 3-(3,4-di-methyl-anilino)-2-benzo-furan-1(3H)-one.

Project description:In the title compound, C16H15NO2, the 2-benzo-furan-1(3H)-one and 3,4-di-methyl-aniline fragments are oriented with a dihedral angle of 89.12?(5)°. N-H?O hydrogen-bond inter-actions join mol-ecules into C(6) chains propagating along the a axis. In addition, there are ?-? stacking inter-actions between the 2-benzo-furan-one benzene rings [centroid-centroid dis-tance = 3.7870?(13)?Å] and C-H?? inter-actions between one of the methyl groups and the 3,4-di-methyl-aniline benzene ring.

| S-EPMC4459309 | biostudies-literature

1-Chloro-1-[(4-methyl-phen-yl)hydrazinyl-idene]propan-2-one.

Project description:The asymmetric unit of the title compound, C(10)H(11)ClN(2)O, contains two mol-ecules. The non-H atoms of each mol-ecule lie approximately on a plane (r.m.s. deviations = 0.062 and 0.110?Å), and the C=N double bond has a Z-configuration in both independent mol-ecules. In the crystal, adjacent mol-ecules are linked by N-H?O(carbon-yl) hydrogen bonds, forming chains running along [100].

| S-EPMC3212346 | biostudies-other

(4R)-3-Hy-droxy-7-isopropyl-4-methyl-5,6-di-hydro-benzo-furan-2(4H)-one.

Project description:In the title compound, alternatively called ?-hy-droxy-?-alkyl-idenebutenolide, C12H16O3, two independent mol-ecules (A and B) crystallize in the asymmetric unit in each of which the 5,6-di-hydro-benzo ring has an envelope conformation. The torsion angle along the butadiene chain in the ?-alkyl-idenebutenolide core is -177.9?(2)° for mol-ecule A and 179.9?(2)° for mol-ecule B. In the crystal, O-H?O hydrogen bonds between hy-droxyl and carbonyl groups of adjacent independent mol-ecules form dimers with R (2) 2(10) loops.

| S-EPMC4120547 | biostudies-literature

Crystal structure of 2,6-bis-(2,5-di-meth-oxy-phen-yl)-3,5-di-methyl-piperidin-4-one.

Project description:In the title mol-ecule, C23H29NO5, the central piperidine ring has a chair conformation. The planes of the two benzene rings are inclined each to other at 61.7?(1)°. The crystal packing exhibits no directional inter-actions only van der Waals contacts.

| S-EPMC4257243 | 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