Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of oxam-yl.

ABSTRACT: The title compound, C7H13N3O3S [systematic name: (Z)-methyl 2-di-methyl-amino-N-(methyl-carbamo-yloxy)-2-oxoethanimido-thio-ate], is an oxime carbamate acaride, insecticide and nematicide. The asymmetric unit comprises two independent mol-ecules, A and B. The dihedral angles between the mean planes [r.m.s. deviations = 0.0017 (A) and 0.0016?Å (B)] of the acetamide and oxyimino groups are 88.80?(8)° for A and 87.05?(8)° for B. In the crystal, N/C-H?O hydrogen bonds link adjacent mol-ecules, forming chains along the a axis. The chains are further linked by C-H?O hydrogen bonds, resulting in a three-dimensional network with alternating rows of A and B mol-ecules in the bc plane stacked along the a-axis direction. The structure was refined as an inversion twin with a final BASF parameter of 0.16?(9).

SUBMITTER: Kwon E

PROVIDER: S-EPMC5137616 | biostudies-literature | 2016 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of oxam-yl.

Kwon Eunjin E Park Ki-Min KM Park Hyunjin H Kim Tae Ho TH

Acta crystallographica. Section E, Crystallographic communications 20161118 Pt 12

The title compound, C7H13N3O3S [systematic name: (Z)-methyl 2-di-methyl-amino-N-(methyl-carbamo-yloxy)-2-oxoethanimido-thio-ate], is an oxime carbamate acaride, insecticide and nematicide. The asymmetric unit comprises two independent mol-ecules, A and B. The dihedral angles between the mean planes [r.m.s. deviations = 0.0017 (A) and 0.0016 Å (B)] of the acetamide and oxyimino groups are 88.80 (8)° for A ...[more]

PMID: 27980838

Similar Datasets

Crystal structure of oxadiarg-yl.

Project description:In the title compound {systematic name: 5-tert-butyl-3-[2,4-di-chloro-5-(prop-2-yn-yloxy)phen-yl]-1,3,4-oxa-diazol-2(3H)-one}, C15H14Cl2N2O3, which is an oxa-diazo-lone herbicide, the dihedral angle between the planes of the oxa-diazo-lone and benzene rings is 65.84 (6)°. In the crystal, weak inter-molecular Cl⋯Cl [3.3600 (7) Å] short contacts link adjacent mol-ecules, forming chains along the b-axis direction. These chains are linked by C-H⋯O, C-H⋯N and C-H⋯Cl hydrogen bonds, generating a three-dimensional network. Weak C-H⋯π inter-actions are also present.

| S-EPMC4518994 | biostudies-literature

Crystal structure of 4,4'-diethynylbiphen-yl.

Project description:The title compound, C16H10, crystallizes with four unique mol-ecules, designated 1-4, in the asymmetric unit of the monoclinic unit cell. None of the mol-ecules is planar, with the benzene rings of mol-ecules 1-4 inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)°, respectively. In the crystal, weak C-H⋯π(ring) interactions, augmented by even weaker C C-H⋯π(alkyne) contacts, generate a three-dimensional network structure with inter-linked columns of mol-ecules formed along the c-axis direction.

| S-EPMC4518938 | biostudies-literature

Crystal structure of phen-yl(pyridin-2-yl)methanol.

Project description:In the title compound, C12H11NO, the pyridine and phenyl rings are inclined to each other by 71.42?(10)°. In the crystal, O-H?N hydrogen bonds link the mol-ecules into helical chains extending along the c-axis direction.

| S-EPMC4186067 | biostudies-literature

Crystal structure of tris-[4-(naphthalen-1-yl)phen-yl]amine.

Project description:In the title mol-ecule, C48H33N, the central N atom shows no pyramidalization, so that the N atom and the three C atoms bound to the N atom lie almost in the same plane. The three para-phenyl-ene rings bonded to the N atom are in a propeller form. All of the naphthalene ring systems are slightly bent. In the crystal, mol-ecules form an inversion dimer, through two pairs of C-H⋯π inter-actions, which further inter-acts with the adjacent dimer via another two pairs of C-H⋯π inter-actions, forming a column structure along the a axis. There are no significant inter-actions between these column structures.

| S-EPMC7534244 | biostudies-literature

Crystal structure of 4-(pyrazin-2-yl)morpholine.

Project description:The mol-ecular structure of the title compound, C8H11N3O, is nearly planar despite the chair conformation of the morpholine moiety. In the crystal, the mol-ecules form sheets parallel to the b axis, which are supported by non-classical hydrogen-bonding inter-actions between C-H functionalities and the O atom of morpholine and the 4-N atom of pyrazine, respectively. The title compound crystallizes in the monoclinic space group P21/c with four mol-ecules in the unit cell.

| S-EPMC5956323 | biostudies-literature

Crystal structure of 4-(anthracen-9-yl)pyridine.

Project description:The title compound, C19H13N, which crystallizes in the monoclinic C2/c space group with one half-mol-ecule in the asymmetric unit, was synthesized by Suzuki-Miyaura cross-coupling reaction of 9-bromo-anthracene with pyridin-4-ylboronic acid and purified by column chromatography on silica gel. Light-yellow crystals of 4-(anthracen-9-yl)-pyridine suitable for X-ray diffraction were collected by the solvent evaporation method. In the crystal, pairs of mol-ecules are connected by inter-molecular C-H⋯π (pyridine) inter-actions [d(H7⋯Cg) = 2.7391 (2) Å], forming cyclic centrosymmetric dimers, further resulting in an infinite one-dimensional linear chain along the c-axis direction. Weak face-to-face π-π stacking inter-actions [d(Cg⋯Cg) = 3.6061 (2) Å] link neighboring lamellar networks into the supra-molecular structure.

| S-EPMC8183450 | biostudies-literature

Crystal structure of 4-{[(1H-1,2,4-triazol-1-yl)meth-yl]sulfan-yl}phenol.

Project description:In the title compound, C9H9N3OS, the plane of the benzene ring forms a dihedral angle of 33.40?(5)° with that of the triazole group. In the crystal, mol-ecules are linked by O-H?N hydrogen bonds involving the phenol -OH group and one of the unsubstituted N atoms of the triazole ring, resulting in chains along [010]. These chains are further extended into a layer parallel to (001) by weak C-H?N hydrogen-bond inter-actions. Aromatic ?-? stacking [centroid-centroid separation = 3.556?(1)?Å] between the triazole rings links the layers into a three-dimensional network.

| S-EPMC4257201 | biostudies-literature

Crystal structure of N-[(morpholin-4-yl)(thio-phen-2-yl)meth-yl]benzamide.

Project description:In the title compound, C16H18N2O2S, the morpholine ring adopts a chair conformation. The thio-phene ring makes a dihedral angle of 63.54 (14)° with the mean plane of the four C atoms [maximum deviation = 0.010 (3) Å] of the morpholine ring. The benzamide ring is disordered, with four C atoms occupying two sets of sites, with a refined occupancy ratio of 0.502 (4):0.498 (4). These two rings are inclined to one another by 85.2 (4)° and to the thio-phene ring by 72.7 (3) and 13.0 (3)° for the major and minor components, respectively. In the crystal, mol-ecules are linked via N-H⋯O hydrogen bonds, forming chains along [001].

| S-EPMC4518906 | biostudies-literature

Crystal structure of 3-({[(morpholin-4-yl)carbono-thio-yl]sulfan-yl}acet-yl)phenyl benzoate.

Project description:In the title compound, C20H19NO4S2, the morpholine ring adopts the expected chair conformation. The central phenyl ring makes dihedral angles of 67.97 (4) and 7.74 (3)°, respectively, with the benzoate phenyl ring and the morpholine mean plane. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming zigzag chains along the b-axis direction. C-H⋯π inter-actions link centrosymmetrically related mol-ecules, reinforcing the three-dimensional structure.

| S-EPMC4257286 | biostudies-literature

Crystal structure of 2,3,5,6-tetra-kis[(methyl-sulfan-yl)meth-yl]pyrazine.

Project description:The title compound, C12H20N2S4, synthesized by the reaction of 2,3,5,6-tetra-kis-(bromo-meth-yl)pyrazine with sodium methane-thiol-ate, crystallizes with a half -mol-ecule in the asymmetric unit. The whole mol-ecule is generated by inversion symmetry; the inversion centre being located in the centre of the pyrazine ring. The mol-ecule has an S-shaped conformation with two (methyl-sulfan-yl)methyl substituent arms directed above the plane of the pyrazine ring and two below. The C(H3)-S-C(H2)-C(aromatic) torsion angles are 70.47?(18) and -67.65?(17)°, respectively. In the crystal, mol-ecules are linked via weak C-H?S hydrogen bonds, forming chains along [001] and enclosing R 2 (2)(12) ring motifs. The chains are linked by further weak C-H?S hydrogen bonds, forming sheets lying parallel to (101).

| S-EPMC4186201 | 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