Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 2-meth-oxy-2-[(4-meth-oxy-phen-yl)sulfan-yl]-1-phenyl-ethanone.

ABSTRACT: In the title ?-thio-carbonyl compound, C16H16O3S, the adjacent meth-oxy and carbonyl O atoms are synperiplanar [the O-C-C-O torsion angle is 19.8?(4)°] and are separated by 2.582?(3)?Å. The dihedral angle between the rings is 40.11?(16)°, and the meth-oxy group is coplanar with the benzene ring to which it is connected [the C-C-O-C torsion angle is 179.1?(3)°]. The most notable feature of the crystal packing is the formation of methine and methyl C-H?O(carbon-yl) inter-actions that lead to a supra-molecular chain with a zigzag topology along the c axis. Chains pack with no specific inter-molecular inter-actions between them.

SUBMITTER: Caracelli I

PROVIDER: S-EPMC4555440 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 2-meth-oxy-2-[(4-meth-oxy-phen-yl)sulfan-yl]-1-phenyl-ethanone.

Caracelli Ignez I Olivato Paulo R PR Traesel Henrique J HJ Valença Jéssica J Rodrigues Daniel N S DN Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150815 Pt 9

In the title β-thio-carbonyl compound, C16H16O3S, the adjacent meth-oxy and carbonyl O atoms are synperiplanar [the O-C-C-O torsion angle is 19.8 (4)°] and are separated by 2.582 (3) Å. The dihedral angle between the rings is 40.11 (16)°, and the meth-oxy group is coplanar with the benzene ring to which it is connected [the C-C-O-C torsion angle is 179.1 (3)°]. The most notable feature of the crystal packing is the formation of methine and methyl C-H⋯O(carbon-yl) inter-actions that lead to a sup ...[more]

PMID: 26396889

Similar Datasets

2-[(4-Chloro-phen-yl)sulfan-yl]-2-meth-oxy-1-phenyl-ethan-1-one: crystal structure and Hirshfeld surface analysis.

Project description:The title compound, C15H13ClO2S, comprises (4-chloro-phen-yl)sulfanyl, benzaldehyde and meth-oxy residues linked at a chiral methine-C atom (the crystal is racemic). A twist in the methine-C-C(carbon-yl) bond [O-C-C-O torsion angle = 19.3?(7)°] leads to a dihedral angle of 22.2?(5)° between the benzaldehyde and methine+meth-oxy residues. The chloro-benzene ring is folded to lie over the O atoms, with the dihedral angle between the benzene rings being 42.9?(2)°. In the crystal, the carbonyl-O atom accepts two C-H?O inter-actions with methyl- and methine-C-H atoms being the donors. The result is an helical supra-molecular chain aligned along the c axis; chains pack with no directional inter-actions between them. An analysis of the Hirshfeld surface points to the important contributions of weak H?H and C?C contacts to the mol-ecular packing.

| S-EPMC5947492 | biostudies-literature

Crystal structure of (E)-1-(4-meth-oxy-phen-yl)ethanone O-de-hydro-abietyloxime.

Project description:In the title compound, C29H37NO3 {systematic name: (E)-1-(4-meth-oxy-phen-yl)ethanone O-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octa-hydro-phenanthrene-1-carbon-yl]oxime}, a new derivative of de-hydro-abietic acid, the two cyclo-hexane rings exhibit a trans-ring junction and are in chair and half-chair conformations. The C=N double bond exhibits an E conformation.

| S-EPMC4186138 | biostudies-literature

2-[(4-Bromo-phen-yl)sulfan-yl]-2-meth-oxy-1-phenyl-ethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry.

Project description:The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromo-phen-yl)sulfanyl, benzaldehyde and meth-oxy residues: crystal symmetry generates a racemic mixture. A twist in the mol-ecule is evident about the methine-C-C(carbon-yl) bond as evidenced by the O-C-C-O torsion angle of -20.8 (7)°. The dihedral angle between the bromo-benzene and phenyl rings is 43.2 (2)°, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supra-molecular chains as a result of methyl- and methine-C-H⋯O(carbon-yl) inter-actions. The chains assemble into a three-dimensional architecture without directional inter-actions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent inter-action plots and inter-action energy calculations. These point to the importance of weaker H⋯H and C-H⋯C inter-actions in the consolidation of the structure.

| S-EPMC6658945 | biostudies-literature

(R)-2-Phen-oxy-1-(4-phenyl-2-sulfan-ylidene-1,3-oxazolidin-3-yl)ethanone.

Project description:The central 1,3-oxazolidine-2-thione ring in the title compound, C(17)H(15)NO(3)S, is approximately planar with maximum deviations of 0.036?(4) and -0.041?(5)?Å for the O and methyl-ene-C atoms, respectively. The dihedral angles formed between this plane and the two benzene rings, which lie to the same side of the central plane, are 86.5?(2) [ring-bound benzene] and 50.6?(3)°. The ethan-1-one residue is also twisted out of the central plane, forming a O-C-N-C torsion angle of 151.5?(5)°. The dihedral angle formed by the benzene rings is 62.8?(2)° so that overall, the mol-ecule has a twisted U-shape. In the crystal, mol-ecules are linked into supra-molecular arrays two mol-ecules thick in the bc plane through C-H?O, C-H?S and C-H?? inter-actions.

| S-EPMC3201535 | biostudies-literature

Methyl N-({[2-(2-meth-oxy-acetamido)-4-(phenyl-sulfan-yl)phen-yl]amino}[(meth-oxy-carbonyl)imino]methyl)carbamate.

Project description:In the title compound, C(20)H(22)N(4)O(6)S, the phenyl and benzene rings form a dihedral angle of 58.75?(5)°. Intra-molecular N-H?O and N-H?N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, mol-ecules are linked via N-H?O, N-H?N, C-H?S and C-H?O hydrogen bonds, forming two-dimensional networks parallel to the bc plane.

| S-EPMC3297308 | biostudies-literature

Crystal structure of 1-{2-[(2-meth-oxy-phen-yl)selan-yl]phen-yl}-4-phenyl-1H-1,2,3-triazole.

Project description:In the title compound, C21H17N3OSe, the dihedral angles between the central five-membered ring and the C- and N-bound rings are 17.89?(10) and 42.35?(10)°, respectively, indicating the mol-ecule is twisted. The dihedral angle between the Se-bound rings is 85.36?(10)°. A close intra-molecular Se?O contact of 2.8507?(13)?Å is noted. In the crystal, C-H?O, C-H?N and C-H?? inter-actions lead to the formation of supra-molecular layers parallel to (011); these stack with no specific inter-molecular inter-actions between them.

| S-EPMC4350762 | biostudies-literature

Crystal structure of (±)-1-({[4-(all-yloxy)phen-yl]sulfan-yl}meth-yl)-2-(di-phenyl-thio-phosphor-yl)ferrocene.

Project description:The title compound, [Fe(C5H5)(C27H24OPS2)], is built up from a ferrocene moiety substituted in the 1- and 2-positions by {[4-(all-yloxy)phen-yl]sulfan-yl}methyl and di-phenyl-thio-phosphoryl groups, respectively. The two S atoms lie on opposite sides of the cyclo-penta-dienyl ring plane to which they are attached. In the crystal, C-H⋯S hydrogen bonds link the mol-ecules into a ribbon running parallel to the (-110) plane. C-H⋯π inter-actions link the ribbons to form a three-dimensional network.

| S-EPMC4571369 | biostudies-literature

Crystal structure of (E)-1-[4-({4-[(4-meth-oxy-benzyl-idene)amino]-phen-yl}sulfan-yl)phen-yl]ethan-1-one.

Project description:The title Schiff base compound, C22H19NO2S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. Both mol-ecules have an E conformation about the C=N bond. The two mol-ecules differ in the orientation of the aromatic rings with respect to each other. The outer 4-meth-oxy-benzene ring is inclined to the central benzene ring and the outer 4-acetyl-benzene ring by 1.80?(19) and 63.73?(19)°, respectively, in mol-ecule A, and by 6.72?(18) and 68.53?(19)°, respectively, in mol-ecule B. The two outer benzene rings are inclined to one another by 63.77?(18) and 63.19?(18)° in mol-ecules A and B, respectively. In the crystal, the individual mol-ecules stack in columns along [010], and are linked by a number of C-H?? inter-actions, forming slabs lying parallel to (001).

| S-EPMC4384611 | biostudies-literature

1-[5-(4-Meth-oxy-phen-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethanone.

Project description:The title mol-ecule, C(18)H(18)N(2)O(2), is V-shaped with the pyrazoline moiety being inclined to the adjacent phenyl ring by an angle of 6.49?(9)°, while the 4-meth-oxy-substituted ring is inclined to the pyrazoline ring by 82.99?(9)°. In the crystal, adjacent mol-ecules are linked by C-H?O inter-actions, forming chains propagating in [100]. There are also C-H?? inter-actions involving adjacent mol-ecules and those related by an inversion center.

| S-EPMC3011559 | biostudies-literature

Crystal structure of 2-meth-oxy-2-[(4-methyl-phen-yl)sulfan-yl]-1-phenyl-ethan-1-one.

Project description:In the title ?-thio-carbonyl compound, C16H16O2S, the carbonyl and meth-oxy O atoms are approximately coplanar [O-C-C-O torsion angle = -18.2?(5)°] and syn to each other, and the tolyl ring is orientated to lie over them. The dihedral angle between the planes of the two rings is 44.03?(16)°. In the crystal, supra-molecular chains are formed along the c axis mediated by C-H?O inter-actions involving methine and methyl H atoms as donors, with the carbonyl O atom accepting both bonds; these pack with no specific inter-molecular inter-actions between them.

| S-EPMC4331849 | 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