Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure and Hirshfeld surface analysis of 1,3-bis-{2,2-di-chloro-1-[(E)-phenyl-diazen-yl]ethen-yl}benzene.

ABSTRACT: In the mol-ecule of the title compound, C₂₂H₁₄Cl₄N₄, the central benzene ring makes dihedral angles of 77.03 (9) and 81.42 (9)° with the two approximately planar 2,2-di-chloro-1-[(E)-phenyl-diazen-yl]vinyl groups. In the crystal, mol-ecules are linked by C-H⋯π, C-Cl⋯π, Cl⋯Cl and Cl⋯H inter-actions, forming a three-dimensional network. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (30.4%), C⋯H/H⋯C (20.4%), Cl⋯H/H⋯Cl (19.4%), Cl⋯Cl (7.8%) and Cl⋯C/C⋯Cl (7.3%) inter-actions.

SUBMITTER: Shikhaliyev NQ

PROVIDER: S-EPMC8340979 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Crystal structure and Hirshfeld surface analysis of (E)-4-{2,2-di-chloro-1-[(3,5-di-methyl-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline.

Project description:In the title compound, C18H19Cl2N3, the planes of the benzene rings subtend a dihedral angle of 77.07?(10)°. In the crystal, mol-ecules are associated into inversion dimers via short Cl?Cl contacts [3.3763?(9)?Å]. A Hirshfeld surface analysis indicates that the most important contact percentages for the different types of inter-actions are H?H (43.9%), Cl?H/H?Cl (22.9%), C?H/H?C (20.8%) and N?H/H?N (8.0%).

| S-EPMC7405560 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 4-{2,2-di-chloro-1-[(E)-(4-fluoro-phen-yl)diazen-yl]ethen-yl}-N,N-di-methyl-aniline.

Project description:In the title compound, C16H14Cl2FN3, the dihedral angle between the two aromatic rings is 64.12?(14)°. The crystal structure is stabilized by a short Cl?H contact, C-Cl?? and van der Waals inter-actions. The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H?H (33.3%), Cl?H/H?Cl (22.9%) and C?H/H?C (15.5%) inter-actions are the most important contributors towards the crystal packing.

| S-EPMC7274008 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 4-{2,2-di-chloro-1-[(E)-2-(4-methyl-phen-yl)diazen-1-yl]ethen-yl}-N,N-di-methyl-aniline.

Project description:In the tile compound, C17H17Cl2N3, the dihedral angle between the benzene rings is 62.73?(9)°. In the crystal, there are no classical hydrogen bonds. Mol-ecules are linked by a pair of C-Cl?? inter-actions, forming an inversion dimer. A short inter-molecular HL?HL contact [Cl?Cl = 3.2555?(9)?Å] links the dimers, forming a ribbon along the c-axis direction. The Hirshfeld surface analysis and two-dimensional fingerprint plots reveal that the most important contributions for the crystal packing are from H?H (45.4%), Cl?H/H?Cl (21.0%) and C?H/H?C (19.0%) contacts.

| S-EPMC7336769 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (E)-4-{[2,2-di-chloro-1-(4-meth-oxy-phen-yl)ethen-yl]diazen-yl}benzo-nitrile.

Project description:In the title compound, C16H11Cl2N3O, the 4-meth-oxy-substituted benzene ring makes a dihedral angle of 41.86 (9)° with the benzene ring of the benzo-nitrile group. In the crystal, mol-ecules are linked into layers parallel to (020) by C-H⋯O contacts and face-to-face π-π stacking inter-actions [centroid-centroid distances = 3.9116 (14) and 3.9118 (14) Å] between symmetry-related aromatic rings along the a-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Cl⋯H/H⋯Cl (22.8%), H⋯H (21.4%), N⋯H/H⋯N (16.1%), C⋯H/H⋯C (14.7%) and C⋯C (9.1%) inter-actions.

| S-EPMC6690439 | biostudies-literature

1-[2,2-Bis(phenyl-sulfon-yl)ethen-yl]-4-meth-oxy-benzene.

Project description:In the title compound, C(21)H(18)O(5)S(2), the two sulfur-bound phenyl rings lie on opposite sides of the meth-oxy-phenyl group, making dihedral angles of 77.58?(8) and 87.45?(8)°with it. The dihedral angle between the sulfur-bound phenyl rings is 57.31?(8)°. In the crystal, ?-? stacking is observed between the two sulfur-bound phenyl rings, with a centroid-centroid distance of 3.878?(1)?Å and a dihedral angle of 7.58?(8)°. The mol-ecules are linked by weak C-H?O and C-H?? contacts.

| S-EPMC3275222 | biostudies-literature

Crystal structures and Hirshfeld surface analyses of the two isotypic compounds (E)-1-(4-bromo-phen-yl)-2-[2,2-di-chloro-1-(4-nitro-phen-yl)ethen-yl]diazene and (E)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(4-nitro-phen-yl)ethen-yl]diazene.

Project description:In the two isotypic title compounds, C14H8BrCl2N3O2, (I), and C14H8Cl3N3O2, (II), the substitution of one of the phenyl rings is different [Br for (I) and Cl for (II)]. Aromatic rings form dihedral angles of 60.9 (2) and 64.1 (2)°, respectively. Mol-ecules are linked through weak X⋯Cl contacts [X = Br for (I) and Cl for (II)], C-H⋯Cl and C-Cl⋯π inter-actions into sheets parallel to the ab plane. Additional van der Waals inter-actions consolidate the three-dimensional packing. Hirshfeld surface analysis of the crystal structures indicates that the most important contributions for the crystal packing for (I) are from C⋯H/H⋯C (16.1%), O⋯H/H⋯O (13.1%), Cl⋯H/H⋯Cl (12.7%), H⋯H (11.4%), Br⋯H/H⋯Br (8.9%), N⋯H/H⋯N (6.9%) and Cl⋯C/C⋯Cl (6.6%) inter-actions, and for (II), from Cl⋯H / H⋯Cl (21.9%), C⋯H/H⋯C (15.3%), O⋯H/H⋯O (13.4%), H⋯H (11.5%), Cl⋯C/C⋯Cl (8.3%), N⋯H/H⋯N (7.0%) and Cl⋯Cl (5.9%) inter-actions. The crystal of (I) studied was refined as an inversion twin, the ratio of components being 0.9917 (12):0.0083 (12).

| S-EPMC6690453 | biostudies-literature

5-Chloro-2-(phenyl-diazen-yl)pyridine.

Project description:In the title compound, C(11)H(8)ClN(3), the azo group adopts a trans conformation and the dihedral angle between the six-membered rings is 15.47 (8)°.

| S-EPMC3238951 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-di-chloro-1-(4-nitro-phen-yl)ethen-yl]-2-(4-fluoro-phen-yl)diazene.

Project description:In the title compound, C14H8Cl2FN3O2, the 4-fluoro-phenyl ring and the nitro-substituted benzene ring form a dihedral angle of 63.29?(8)°. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds into chains running parallel to the c axis. The crystal packing is further stabilized by C-Cl??, C-F?? and N-O?? inter-actions. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H?O/O?H (15.5%), H?H (15.3%), Cl?H/H?Cl (13.8%), C?H/H?C (9.5%) and F?H/H?F (8.2%) inter-actions.

| S-EPMC6362658 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (E)-1-[2,2-di-chloro-1-(4-methyl-phen-yl)ethen-yl]-2-(4-meth-oxy-phen-yl)diazene.

Project description:The asymmetric unit of the title compound, C16H14Cl2N2O, comprises two similar mol-ecules, A and B, in which the dihedral angles between the two aromatic rings are 70.1 (3) and 73.2 (2)°, respectively. The crystal structure features short C-H⋯Cl and C-H⋯O contacts and C-H⋯π and van der Waals inter-actions. The title compound was refined as a two-component non-merohedral twin, BASF 0.1076 (5). The Hirshfeld surface analysis and two-dimensional fingerprint plots show that H⋯H (38.2% for mol-ecule A; 36.0% for mol-ecule B), Cl⋯H/H⋯Cl (24.6% for mol-ecule A; 26.7% for mol-ecule B) and C⋯H/H⋯C (20.0% for mol-ecule A; 20.2% for mol-ecule B) inter-actions are the most important contributors to the crystal packing.

| S-EPMC8423004 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of (E)-1-(4-chloro-phen-yl)-2-[2,2-di-chloro-1-(4-fluoro-phen-yl)ethen-yl]diazene.

Project description:In the title compound, C14H8Cl3FN2, the planes of the 4-fluoro-phenyl ring and the 4-chloro-phenyl ring make a dihedral angle of 56.13 (13)°. In the crystal, mol-ecules are stacked in a column along the a axis via a weak C-H⋯Cl hydrogen bond and face-to-face π-π stacking inter-actions [centroid-centroid distances = 3.8615 (18) and 3.8619 (18) Å]. The crystal packing is further stabilized by short Cl⋯Cl contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from Cl⋯H/H⋯Cl (31.2%), H⋯H (14.8%), C⋯H/H⋯C (14.0%), F⋯H/H⋯F (12.8%), C⋯C (9.0%) and Cl⋯Cl (6.7%) inter-actions.

| S-EPMC6509676 | biostudies-other

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