Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Synthesis, mol-ecular structure and Hirshfeld surface analysis of (4-meth-oxy-phen-yl)[2-(methyl-sulfan-yl)thio-phen-3-yl]methanone.

ABSTRACT: The title compound, C13H12O2S2, crystallizes in the triclinic space group P . The mol-ecular structure is substanti-ally twisted, with a dihedral angle of 43.70?(2)° between the 2-(methyl-sulfan-yl)thio-phene and 4-meth-oxy-phenyl rings. In the crystal, mol-ecules are linked through C-H?O inter-actions and form a bifurcated layer stacking along the b-axis direction and enclosing R 2 2(10) ring motifs. The phenyl rings are involved in ?-? inter-actions with a centroid-centroid separation of 3.760?(2)?Å. The Hirshfeld surfaces were studied and the contributions of the various inter-molecular inter-actions were qu-anti-fied.

SUBMITTER: Nagaraju S

PROVIDER: S-EPMC6281100 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Synthesis, mol-ecular structure and Hirshfeld surface analysis of (4-meth-oxy-phen-yl)[2-(methyl-sulfan-yl)thio-phen-3-yl]methanone.

Nagaraju S S Sridhar M A MA Pradeepa Kumara C S CS Sadashiva M P MP Lakshminarayana B N BN Lokanath N K NK

Acta crystallographica. Section E, Crystallographic communications 20181116 Pt 12

The title compound, C13H12O2S2, crystallizes in the triclinic space group P . The mol-ecular structure is substanti-ally twisted, with a dihedral angle of 43.70 (2)° between the 2-(methyl-sulfan-yl)thio-phene and 4-meth-oxy-phenyl rings. In the crystal, mol-ecules are linked through C-H⋯O inter-actions and form a bifurcated layer stacking along the b-axis direction and enclosing R 2 2(10) ring motifs. The phen ...[more]

PMID: 30574377

Similar Datasets

(3,4-Dimeth-oxy-phen-yl)[2-(thio-phen-2-ylcarbon-yl)phen-yl]methanone.

Project description:In the title compound, C(20)H(16)O(4)S, the thiophene ring makes dihedral angles of 72.9?(2) and 60.5?(2)°, respectively, with the dimethoxy benzene and phenyl rings. In the crystal, C-H?O hydrogen bonds link the mol-ecules into a C(9) chain along the b axis. The S and C atoms of the thio-phene ring are disordered over two sets of sites [site occupancies = 0.675?(3) and 0.325?(3)]. A short inter-molecular S?O contact [3.084?(2)?Å] is observed in the crystal structure, which also features C-H?? inter-actions.

| S-EPMC3470204 | biostudies-literature

2-[(1E)-({[(Benzyl-sulfan-yl)methane-thio-yl]amino}-imino)-meth-yl]-6-meth-oxy-phenol: crystal structure and Hirshfeld surface analysis.

Project description:The title di-thio-carbazate ester, C16H16N2O2S2, comprises two almost planar residues, i.e. the phenyl ring and the remaining 14 non-H atoms (r.m.s. deviation = 0.0410 Å). These are orientated perpendicularly, forming a dihedral angle of 82.72 (5)°. An intra-molecular hy-droxy-O-H⋯N(imine) hydrogen bond, leading to an S(6) loop, is noted. An analysis of the geometric parameters is consistent with the mol-ecule existing as the thione tautomer, and the conformation about the C=N bond is E. The thione S and imine H atoms lie to the same side of the mol-ecule, facilitating the formation of inter-molecular N-H⋯S hydrogen bonds leading to eight-membered {⋯HNCS}2 synthons in the crystal. These aggregates are connected by phenyl-C-H⋯O(hy-droxy) inter-actions into a supra-molecular layer in the bc plane; these stack with no directional inter-actions between them. An analysis of the Hirshfeld surface confirms the nature of the inter-molecular inter-actions.

| S-EPMC4910345 | biostudies-literature

(2,7-Dimeth-oxy-naphthalen-1-yl)(4-meth-oxy-phen-yl)methanone.

Project description:In the mol-ecule of the title compound, C20H18O4, the dihedral angle between the naphthalene ring system and the benzene ring is 81.74?(5)°. An inter-molecular C-H?O inter-action is formed between an H atom at the 6-position of the naphthalene ring and the O atom of the meth-oxy group at the 7-position.

| S-EPMC3588548 | biostudies-literature

[2-(3,4-Dimethyl-benzo-yl)phen-yl](4-meth-oxy-phen-yl)methanone.

Project description:The title mol-ecule, C23H20O3, is disordered with a 180° rotation about an axis normal to the length of the mol-ecule, with the major and minor components in a 0.545?(5):0.455?(5) ratio. In the major component, the central benzene ring forms dihedral angles of 72.34?(3) and 69.46?(3)° with the dimethyl-substituted and meth-oxy-substituted benzene rings, respectively. Moreover, the central benzene ring forms dihedral angles of 50.86?(5) and 58.43?(4)° with the mean planes of the ketone groups. In the minor component, the corresponding dihedral angles between the benzene rings are 71.36?(4) and 67.94?(4)° and the dihedral angles between the benzene ring and the ketone groups are 56.44?(9) and 55.51?(8)°. In the crystal, C-H?O inter-actions generate a C(9) chain along the a-axis direction.

| S-EPMC3588237 | biostudies-literature

Crystal structure analysis of [5-(4-meth-oxy-phen-yl)-2-methyl-2H-1,2,3-triazol-4-yl](thio-phen-2-yl)methanone.

Project description:The title compound, C15H13N3O2S, crystallizes in the monoclinic space group P21/n and its mol-ecular conformation is stabilized via intra-molecular C-H?O and C-H?N contacts. The supra-molecular structure is mainly governed by C-H?N hydrogen-bonded centrosymmetric dimers, C-H?O and C-H?S hydrogen bonds and S?? and ?-? stacking inter-actions which, together, lead to the formation of a layered crystal packing. The inter-molecular inter-actions were further evaluated through the mol-ecular electrostatic potential map and Hirshfeld fingerprint analysis.

| S-EPMC6073004 | biostudies-literature

1-Meth-oxy-4-({[(4-meth-oxy-phen-yl)-sulfan-yl](phen-yl)meth-yl}sulfan-yl)benzene.

Project description:The title compound, C(21)H(20)O(2)S(2), forms a propeller-shaped structure with the tetra-hedral C atom as the central hub and meth-oxy-benzene and phenyl residues as radiating blades. Short C-H?? contacts are observed.

| S-EPMC3297852 | biostudies-other

(4-Meth-oxy-phen-yl)(4-methyl-cyclo-hex-yl)methanone.

Project description:The title compound, C(15)H(20)O(2), crystallizes with two independent mol-ecules of similar geometry in the asymmetric unit. The cyclo-hexyl ring adopts a chair conformation in each mol-ecule. In the crystal, mol-ecules related by translation are linked into chains along the a axis via weak C-H?O inter-actions.

| S-EPMC3470209 | biostudies-literature

(4-Ethyl-cyclo-hex-yl)(4-meth-oxy-phen-yl)methanone.

Project description:In the title compound, C16H22O2, the cyclo-hexane ring adopts a chair conformation and its mean plane subtends a dihedral angle of 54.2?(6)° with the benzene ring. The crystal structure is stabilized by van der Waals inter-actions only with no classical inter-molecular hydrogen bonding observed.

| S-EPMC3588434 | biostudies-literature

(4-Meth-oxy-phen-yl)(4-propyl-cyclo-hex-yl)methanone.

Project description:The asymmetric unit of the title compound, C17H24O2, contains two independent mol-ecules with different conformations. The least-squares plane through the cyclohexane ring makes dihedral angles of 52.9?(5) and 81.4?(4)° with the benzene ring in the two molecules. The cyclo-hexane ring adopts a chair conformation in both mol-ecules. In the crystal, weak C-H?O hydrogen bonds link mol-ecules related by translation in [100] into two crystallographically independent chains.

| S-EPMC3588551 | biostudies-literature

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and mol-ecular docking of N-{3-[(4-meth-oxy-phen-yl)carbamo-yl]phen-yl}-3-nitro-benzamide as a promising inhibitor of hfXa.

Project description:The title compound, C21H17N3O5, consists of three rings, A, B and C, linked by amide bonds with the benzene rings A and C being inclined to the mean plane of the central benzene ring B by 2.99 (18) and 4.57 (18)°, respectively. In the crystal, mol-ecules are linked via N-H⋯O and C-H⋯O hydrogen bonds, forming fused R 2 2(18), R 3 4(30), R 4 4(38) rings running along [0] and R 3 3(37) and R 3 3(15) rings along [001]. Hirshfeld analysis was undertaken to study the inter-molecular contacts in the crystal, showing that the most significant contacts are H⋯O/O⋯H (30.5%), H⋯C/C⋯H (28.2%) and H⋯H (29.0%). Two zones with positive (50.98 and 42.92 kcal mol-1) potentials and two zones with negative (-42.22 and -34.63 kcal mol-1) potentials promote the N-H⋯O inter-actions in the crystal. An evaluation of the mol-ecular coupling of the title compound and the protein with enzymatic properties known as human coagulation factor Xa (hfXa) showed the potential for coupling in three arrangements with a similar minimum binding energy, which differs by approximately 3 kcal mol-1 from the value for the mol-ecule Apixaban, which was used as a positive control inhibitor. This suggests the title compound exhibits inhibitory activity.

| S-EPMC7643242 | 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