Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Methyl-4,4-dioxo-N-phenyl-5,6-di-hydro-1,4-oxathiine-3-carboxamide (Oxycarboxin).

ABSTRACT: In the title compound, C(12)H(13)NO(4)S, a systemic fungicide, the heterocycle adopts a lounge chair conformation and the dihedral angle between the ring planes is 25.8?(2)°. Inter-molecular C-H?O hydrogen bonds are noted in the crystal structure. Also observed is a short inter-action of a methyl-ene hydrogen atom with the ?-electron system of a phenyl ring in an adjacent mol-ecule.

SUBMITTER: Brown JE

PROVIDER: S-EPMC2983306 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Methyl-4,4-dioxo-N-phenyl-5,6-di-hydro-1,4-oxathiine-3-carboxamide (Oxycarboxin).

Brown J Emery JE Baughman Russell G RG

Acta crystallographica. Section E, Structure reports online 20100930 Pt 10

In the title compound, C(12)H(13)NO(4)S, a systemic fungicide, the heterocycle adopts a lounge chair conformation and the dihedral angle between the ring planes is 25.8 (2)°. Inter-molecular C-H⋯O hydrogen bonds are noted in the crystal structure. Also observed is a short inter-action of a methyl-ene hydrogen atom with the π-electron system of a phenyl ring in an adjacent mol-ecule. ...[more]

PMID: 21587625

Similar Datasets

9,10-Dioxo-9,10-di-hydro-anthracene-1,4-diyl di-acetate.

Project description:In the title compound, C18H12O6, the anthra-quinone ring system is nearly planar [maximum deviation = 0.161?(3)?Å] and both acetate groups are located on the same side of the ring plane. A supra-molecular architecture arises in the crystal owing to ?-? stacking between parallel benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.883?(4)?Å] and weak inter-molecular C-H?O hydrogen bonding.

| S-EPMC3648311 | biostudies-literature

N-(3-Chloro-1,4-dioxo-1,4-di-hydro-naph-thalen-2-yl)-N-propionylpropionamide.

Project description:In the title mol-ecule, C16H14ClNO4, the four essentially planar atoms of the imide group [r.m.s. deviation = 0.0286?(11)?Å] form a dihedral angle of 77.36?(13)° with the naphtho-quinone group [maximun deviation = 0.111?(2)?Å for the carbonyl O atom in the naphthalene 1-position] and the two imide carbonyl groups are oriented anti with respect to each other. In the crystal, mol-ecules are connected by weak C-H?O hydrogen bonds, as well as ?-? stacking inter-actions [centroid-centroid distance = 3.888?(3)?Å], forming a three-dimensional network.

| S-EPMC3998274 | biostudies-literature

Crystal structures of methyl 3-phenyl-4,5-di-hydro-1H,3H-benzo[4,5]imidazo[2,1-c][1,4]oxazepine-4-carboxyl-ate and methyl 1-methyl-3-phenyl-4,5-di-hydro-1H,3H-benzo[4,5]imidazo[2,1-c][1,4]oxazepine-4-carboxyl-ate.

Project description:The title compounds, C19H18N2O3, (I), and C20H20N2O3, (II), differ only by a methyl substituent on the seven-membered oxazepine ring in (II). In both compounds, these rings have a twist-chair conformation. The phenyl ring makes a dihedral angle of 73.42?(10)° with the benzimidazole ring system mean plane (r.m.s. deviation = 0.015?Å) in (I) and 83.07?(7)° in (II) (r.m.s. deviation = 0.026?Å). The methyl carboxyl-ate groups are planar to within 0.031?(2) in (I) and 0.003?(2)?Å in (II). They are inclined to the phenyl and benzimidazole ring system by 33.78?(16) and 87.56?(14)°, respectively, in (I) and by 53.04?(12) and 60.22?(11)°, respectively, in (II). In the crystal of (I), mol-ecules stack in a herringbone fashion and are linked by C-H?O hydrogen bonds, forming chains along [100]. In the crystal of (II), there are no significant inter-molecular inter-actions present.

| S-EPMC4257324 | biostudies-literature

4,4'-{[1,2-Phenyl-enebis(methyl-ene)]bis-(-oxy)}di-benzoic acid di-methyl-formamide disolvate.

Project description:In the title solvate, C22H18O6·2C3H7NO, the complete dicarboxylic acid molecule is generated by a crystallographic twofold axis, which bisects the central benzene ring and one N,N-di-methyl-formamide solvent mol-ecule. The dihedral angle between the central and pendant benzene rings is 54.53?(5)° while that between the pendant rings is 45.44?(5)°. In the crystal, the acid molecules are linked to the solvent molecules via O-H?O and weak C-H?O hydrogen bonds. Further weak C-H?O inter-actions link adjacent acid mol-ecules into a three-dimensional network.

| S-EPMC4011299 | biostudies-literature

3-Methyl-4,5-di-hydro-oxazolium tetra-phenyl-borate.

Project description:In the cation of the title salt, C4H8NO(+)·C24H20B(-), the C-N bond lengths are 1.272?(2), 1.4557?(19) and 1.4638?(19)?Å, indicating double- and single-bond character, respectively. The C-O bond length of 1.3098?(19)?Å shows that double-bond character and charge delocalization occurs within the NCO plane of the cation. In the crystal, a C-H?? inter-action is present between the methyl-ene H atom of the cation and one phenyl ring of the tetra-phenyl-borate ion. The latter forms an aromatic pocket in which the cation is embedded.

| S-EPMC3998392 | biostudies-literature

2-(Di-phenyl-methyl-idene)-2,3-di-hydro-1H-inden-1-one.

Project description:In the title mol-ecule, C22H16O, the indanone ring system is approximately planar with a dihedral angle between the fused rings of 5.13?(14)°. Two benzene rings are linked together at one side of a double bond, sitting on either side of the indanone ring system and making dihedral angles of 70.30?(12) and 44.74?(13)° with it. In the crystal, hydrogen bonding is not present, but weak C-H?? or ?-? inter-actions occur and mol-ecules form a sheet-like structure in the bc plane.

| S-EPMC3793795 | biostudies-literature

Crystal structure of ethyl 2-methyl-5,10-dioxo-4-phenyl-5,10-di-hydro-4H-11-thia-1,4a-di-aza-benzo[b]fluorene-3-carb-oxy-late.

Project description:The title compound, C24H18N2O4S, crystallizes in the ortho-rhom-bic P212121 space group, indicating the existence of only one enanti-omer with an S configuration of the chiral center in the crystal phase. The di-hydro-pyrimidine ring adopts a twist-boat conformation while the quinone ring is slightly non-planar. In the crystal, mol-ecules are linked by weak C-H?O and C-H?S hydrogen bonds and C-H?? inter-actions. In addition, a short inter-molecular S?N contact of 3.250?(3)?Å indicates an inter-action between the S atom and the ?-system of the thia-zole ring.

| S-EPMC5956320 | biostudies-literature

1,1'-[4-(2,4-Dichloro-phen-yl)-2,6-di-methyl-1,4-di-hydro-pyridine-3,5-di-yl]diethanone.

Project description:In the title compound, C(17)H(17)Cl(2)NO(2), the central 1,4-dihydro-pyridine ring adopts a flattened-boat conformation. The ethanone substituents of the dihydro-pyridine ring at positions 3 and 5 have synperiplanar (cis) or anti-periplanar (trans) conformations with respect to the adjacent C=C bonds in the dihydro-pyridine ring. The 2,4-dichloro-phenyl ring is almost planar [r.m.s. deviation = 0.0045?(1)?Å] and almost perpendicular [89.27?(3)°] to the mean plane of the dihydro-pyridine ring. In the crystal, an N-H?O hydrogen bond links mol-ecules into a zigzag chain along the ac diagonal. C-H?Cl contacts form centrosymmetric dimers and additional weak C-H?O contacts further consolidate the packing.

| S-EPMC3051630 | biostudies-literature

7-Methyl-1-phenyl-1,10-di-hydro-pyrazolo-[3,4-a]carbazole.

Project description:In the title mol-ecule, C20H15N3, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1082?(15)?Å]. The pyrrole ring makes dihedral angles of 3.17?(8)/4.10?(9), 7.20?(9) and 44.62?(9)° with the fused benzene, pyrazole and phenyl rings, respectively. In the crystal, mol-ecules are linked via N-H?N hydrogen bonds, forming an infinite chain along [010]. Mol-ecules are further linked by nine ?-? [centroid-centroid distances vary from 3.6864?(11) to 3.9802?(11)?Å] and one C-H?? inter-action, forming a three-dimensional network.

| S-EPMC3648322 | biostudies-literature

catena-Poly[[[diaqua-copper(II)]-{?-4,4'-[1,4-phenyl-enebis(methyl-eneimino)]dibenzoato}] monohydrate].

Project description:The asymmetric unit of the title polymeric compound, {[Cu(C(22)H(18)N(2)O(4))(H(2)O)(2)]·H(2)O}(n), contains a Cu ion situated on an inversion center, half of a centrosymmetric 4,4'-[1,4-phenyl-enebis(methyl-eneimino)]dibenzoate ligand, a coordin-ated water mol-ecule in a general position and an uncoordin-ated water mol-ecule situated on a twofold rotation axis. The distorted octa-hedral coordination geometry of the Cu(II) ion is formed by six O atoms. The -NH- groups of the ligand are involved in intra-molecular N-H?O hydrogen bonds, while the water mol-ecules participate in the formation of a three-dimensional supra-molecular framework via inter-molecular O-H?O hydrogen bonds.

| S-EPMC2960599 | 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