Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-(1,3-Benzoxazol-2-ylsulfan-yl)-1-phenyl-ethanone.

ABSTRACT: In the title compound, C(15)H(11)NO(2)S, a new thio-benzoxazole derivative, the dihedral angle between the benzoxazole ring and the phenyl ring is 9.91 (9)°. An inter-esting feature of the crystal structure is the short C⋯S [3.4858 (17) Å] contact, which is shorter than the sum of the van der Waals radii of these atoms. In the crystal structure, mol-ecules are linked together by zigzag inter-molecular C-H⋯N inter-actions into a column along the a axis. The crystal structure is further stabilized by inter-molecular π-π inter-actions [centroid-centroid = 3.8048 (10) Å].

SUBMITTER: Loghmani-Khouzani H

PROVIDER: S-EPMC2970099 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-(1,3-Benzothia-zol-2-ylsulfan-yl)-1-phenyl-ethanone.

Project description:In the mol-ecule of the title compound, C(15)H(11)NOS(2), the 1,3-benzothia-zole ring is oriented at a dihedral angle of 6.61?(6)° with respect to the phenyl ring. In the crystal structure, inter-molecular C-H?O inter-actions link the mol-ecules in a herring-bone arrangement along the b axis and ?-? contacts between the thia-zole and phenyl rings [centroid-centroid distance = 3.851?(1)?Å] may further stabilize the structure.

| S-EPMC2970398 | biostudies-literature

2-(1,3-Benzoxazol-2-yl)-1-phenyl-ethenyl benzoate.

Project description:In the title mol-ecule, C(22)H(15)NO(3), the configuration about the ethyl-enic double bond is Z configuration and it is approximately coplanar with the adjacent phenyl ring and benzoxazole ring system as indicated by the C(H)=C(O)-C(phen-yl)-C(phen-yl) and O(benzoxazole)-C-C(H)=C(O) torsion angles of 179.88?(15) and 5.7?(2)°, respectively. The dihedral angle between the essentially planar (r.m.s. deviation = 0.080?Å) 2-(1,3-benzoxazol-2-yl)-1-phenyl-ethenyl group and the benzoate phenyl ring is 61.51?(6)°. A short intra-molecular O?O non-bonded inter-action of 2.651?(2)?Å is present.

| S-EPMC3201545 | biostudies-literature

2-(1H-1,3-Benzodiazol-2-ylsulfan-yl)-1-(4-chloro-phen-yl)ethanone.

Project description:The mol-ecule in the structure of the title compound, C(15)H(11)ClN(2)OS, displays two planar residues [r.m.s. deviation = 0.014?Å for the benzimidazole residue, and the ketone group is co-planar with the benzene ring to which it is attached forming a O-C-C-C torsion angle of -173.18?(14) °] linked at the S atom. The overall shape is based on a twisted V, the dihedral angle formed between the two planes being 82.4?(2) °. The amine-H atom is bifurcated, forming N-H?O and N-H?S hydrogen bonds leading to dimeric aggregates. These are linked into a supra-molecular chain along the c axis via C-H?? hydrogen bonds. Chains form layers in the ab plane being connected along the c axis via weak ?-? inter-actions [3.9578?(8)?Å] formed between centrosymmetrically related chloro-substituted benzene rings.

| S-EPMC3201531 | biostudies-other

Ethyl 1-[2-(1,3-benzoxazol-2-ylsulfan-yl)acet-yl]-4-hy-droxy-2,6-diphenyl-1,2,5,6-tetra-hydro-pyridine-3-carboxyl-ate.

Project description:In the title compound, C(29)H(26)N(2)O(5)S, the piperidine ring adopts a half-chair conformation. The phenyl rings are oriented at dihedral angles of 75.76 (12) and 86.64 (9)° with respect to the best plane through the piperidine ring. The dihedral angle between the two phenyl rings is 30.81 (13)°. The benzoxazole ring system is approximately planar [maximum deviation = 0.016 (4) Å]. The atoms of the ethyl side chain are disordered over two sets of sites [site occupancies = 0.376 (9) and 0.624 (9)]. The mol-ecular conformation is stabilized by an intra-molecular O-H⋯O hydrogen bond, generating an S(6) motif. The crystal packing is stabilized by inter-molecular C-H⋯O inter-actions, generating a chain running along the a axis.

| S-EPMC3151913 | biostudies-literature

2-(1,3-Benzoxazol-2-yl)guanidinium chloride.

Project description:The non-H atoms of the cation of the title salt, C(8)H(9)N(4)O(+)·Cl(-), are approximately co-planar (r.m.s. deviation = 0.024?Å) with one amino group forming an intra-molecular hydrogen bond to the tertiary N atom of the benzoxazole fused-ring system. The cations and anions are linked by cyclic R(2) (1)(6) N-H?Cl hydrogen-bonding associations, generating linear chains running along the a-axis direction.

| S-EPMC3247517 | biostudies-literature

1-(4-Bromo-phen-yl)-2-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)meth-yl]-4-phenyl-4H-1,2,4-triazol-3-ylsulfan-yl}ethanone.

Project description:The title compound, C(22)H(20)BrN(5)OS, is a potent new fungicide. The planes of the phenyl and pyrozole rings are almost perpendicular, making a dihedral angle of 86.5?(4)°. There are two non-classical inter-molecular C-H?O and C-H?N hydrogen bonds in the crystal structure.

| S-EPMC2968199 | biostudies-literature

1,1,2,2-Tetra-kis(1,3-benzoxazol-2-yl)ethene.

Project description:The title compound, C(30)H(16)N(4)O(4), reveals [Formula: see text] crystallographic and mol-ecular symmetry and accordingly the asymmetric unit comprises one half-mol-ecule. The dihedral angle between the planes of the two geminal benzoxazole rings is 74.39?(5)°. The packing features weak C-H?N and ?-? inter-actions [centroid-centroid distance = 3.652?(1)?Å].

| S-EPMC3213467 | biostudies-literature

2-Methyl-1,3-benzoxazol-4-yl diphenyl-phosphinate.

Project description:The title compound, C(20)H(16)NO(3)P, was synthesized by the addition of diphenyl-phosphine chloride to a tetra-hydro-furan solution of Et(3)N and 2-methyl-1,3-benzoxazol-4-ol at 233?K. In the mol-ecule, the almost planar (r.m.s. deviation = 0.010?Å) benzoxazole moiety is attached to the slightly distorted tetra-hedral P atom [C-P-C-C torsion angle = 132.20?(18)°]. The crystal structure does not exhibit any significant inter-molecular inter-actions.

| S-EPMC3051727 | biostudies-literature

2-(Phenyl-carbonothio-ylsulfan-yl)acetic acid.

Project description:The title compound, C(9)H(8)O(2)S(2), can be used as a chain transfer agent and may be used to control the behavior of polymerization reactions. O-H?O hydrogen bonds of moderate character link the mol-ecules into dimers. In the crystal, the dimers are linked into sheets by C-H?O inter-actions, forming R(4) (2)(12) and R(2) (2)(8) edge-fused rings running parallel to [101]. There are no inter-molecular inter-actions involving the S atoms.

| S-EPMC2983372 | biostudies-literature

1-(1,3-Benzodioxol-5-yl)ethanone.

Project description:In the title compound, C(9)H(8)O(3), the dihedral angle between the mean planes of the benzene and dioxole rings is 1.4?(8)°, with the dioxole group in a slightly distorted envelope configuration with the flap C atom displaced by 0.0645?Å from the plane through the other four atoms. In the crystal, weak inter-molecular C-H?O hydrogen-bond inter-actions link the mol-ecules into chains propagating in [011]. The crystal packing exhibits weak ?-? inter-actions as evidenced by the relatively short distances [3.801?(9)?Å] between the centroids of adjacent benzene rings.

| S-EPMC2979689 | biostudies-literature

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