Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of flucetosulfuron.

ABSTRACT: The title compound, {systematic name: 1-[3-({[(4,6-di-meth-oxy-pyrimidin-2-yl)carbamo-yl]amino}-sulfon-yl)pyridin-2-yl]-2-fluoro-propyl 2-meth-oxy-acetate}, C₁₈H₂₂FN₅O₈S, is used as a herbicide (pyrimidinyl-sulfonyl-urea herbicide). The dihedral angle between the mean planes of the pyridine and pyrimidine rings is 86.90?(7)°. In the crystal, N/C-H?O hydrogen bonds, C-H?F and C-H?? inter-actions link adjacent mol-ecules, forming a chain along [020]. A further two C-H?O hydrogen bonds together with weak ?-? inter-actions [ring centroid separation = 3.7584?(12)?Å] further aggregate the structure into a three-dimensional architecture.

SUBMITTER: Park H

PROVIDER: S-EPMC5730291 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of flucetosulfuron.

Park Hyunjin H Kim Jineun J Kwon Eunjin E Kim Tae Ho TH

Acta crystallographica. Section E, Crystallographic communications 20170912 Pt 10

The title compound, {systematic name: 1-[3-({[(4,6-di-meth-oxy-pyrimidin-2-yl)carbamo-yl]amino}-sulfon-yl)pyridin-2-yl]-2-fluoro-propyl 2-meth-oxy-acetate}, C18H22FN5O8S, is used as a herbicide (pyrimidinyl-sulfonyl-urea herbicide). The dihedral angle between the mean planes of the pyridine and pyrimidine rings is 86.90 (7)°. In the crystal, N/C-H⋯O hydrogen bonds, C-H⋯F and C-H⋯π inter-actions link adjacent mol-ecules, forming a chain along [020]. A f ...[more]

PMID: 29250354

Similar Datasets

Crystal structure of fenpropathrin.

Project description:In the title compound [systematic name: cyano-(3-phen-oxy-phen-yl)methyl 2,2,3,3-tetra-methyl-cyclo-propane-carboxyl-ate], C22H23NO3, which is the pyrethroid insecticide fenpropathrin, the dihedral angle between the cyclo-propane ring plane and the carboxyl-ate group plane is 88.25?(11)°. The dihedral angle between the benzene and phenyl rings in the phen-oxy-benzyl group is 82.99?(4)°. In the crystal, C-H?N hydrogen bonds and weak C-H?? inter-actions link adjacent mol-ecules, forming loop chains along the b-axis direction.

| S-EPMC4257423 | biostudies-literature

Crystal structure of fipronil.

Project description:The title compound, C12H4Cl2F6N4OS {systematic name: 5-amino-1-[2,6-di-chloro-4-(tri-fluoro-meth-yl)phen-yl]-4-[(tri-fluoro-methane)sulfinyl]-1H-pyrazole-3-carbo-nitrile}, is a member of the phenyl-pyrazole group of acaricides, and one of the phenyl-pyrazole group of insecticides. The dihedral angle between the planes of the pyrazole and benzene rings is 89.03?(9)°. The fluorine atoms of the tri-fluoro-methyl substituent on the benzene ring are disordered over two sets of sites, with occupancy ratios 0.620?(15):0.380?(15). In the crystal, C-N?? inter-actions [N?ring centroid = 3.607?(4)?Å] together with N-H?N and C-H?F hydrogen bonds form a looped chain structure along [10[Formula: see text]]. Finally, N-H?O hydrogen bonds and C-Cl?? inter-actions [Cl?ring centroid = 3.5159?(16)?Å] generate a three-dimensional structure. Additionally, there are a short inter-molecular F? F contacts present.

| S-EPMC5730297 | biostudies-literature

Crystal structure of Ba5In4Sb6.

Project description:The title compound, penta-barium tetra-indium hexa-anti-mony, was synthesized by an indium-flux reaction and its structure features layers composed of edge-sharing In2Sb6 units. The voids between the In4Sb6 layers are filled by Ba(2+) cations, which are all surrounded by six Sb atoms and form bicapped octa-hedral or triangular prismatic coordination geometries. There are five barium ions in the asymmetric unit: one has no imposed crystallographic symmetry, two lie on mirror planes and two have mm2 point symmetry. The two In atoms and four Sb atoms in the asymmetric unit all lie on general crystallographic positions.

| S-EPMC4420070 | biostudies-literature

Crystal structure of cyproconazole.

Project description:The title compound [systematic name: 2-(4-chloro-phen-yl)-3-cyclo-propyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol], C15H18ClN3O, is a conazole fungicide. The asymmetric unit comprises two enanti-omeric pairs (mol-ecules A and B) in which the dihedral angles between the chloro-phenyl and triazole rings are 46.54 (9) (mol-ecule A) and 67.03 (8)° (mol-ecule B). In the crystal, C-H⋯O, O-H⋯N and C-H⋯Cl hydrogen bonds and weak C-H⋯π inter-actions [3.473 (2) Å] link adjacent mol-ecules, forming columns along the a axis.

| S-EPMC4719948 | biostudies-literature

Crystal structure of pyrazoxyfen.

Project description:The title compound, C20H16Cl2N2O3 (systematic name: 2-{[4-(2,4-di-chloro-benzo-yl)-1,3-di-methyl-pyrazol-5-yl}-oxy}-1-phenyl-ethan-1-one), is the benzoyl-pyrazole herbicide pyrazoxyfen. The asymmetric unit comprises two independent mol-ecules, A and B, in which the pyrazole ring makes dihedral angles of 80.29 (10) and 61.70 (10)° and 87.60 (10) and 63.92 (8)°, respectively, with the di-chloro-phenyl and phenyl rings. In the crystal, C-H⋯O and C-H⋯N hydrogen bonds, and C-H⋯π and π-π [3.646 (2) Å] inter-actions link adjacent mol-ecules, forming a two-dimensional network parellel to (011). In addition, the networks are linked by weak inter-molecular C-Cl⋯π [3.356 (2), 3.950 (2), 3.250 (2) and 3.575 (2) Å] inter-actions, resulting in a three-dimensional architecture.

| S-EPMC4719964 | biostudies-literature

Crystal structure of pymetrozine.

Project description:The title compound, C10H11N5O {systematic name: 6-methyl-4-[(E)-(pyridin-3-yl-methyl-idene)amino]-4,5-di-hydro-1,2,4-triazin-3(2H)-one}, C10H11N5O, is used as an anti-feedant in pest control. The asymmetric unit comprises two independent mol-ecules, A and B, in which the dihedral angles between the pyridinyl and triazinyl ring planes [r.m.s. deviations = 0.0132 and 0.0255 ] are 11.60 (6) and 18.06 (4)°, respectively. In the crystal, N-H⋯O, N-H⋯N, C-H⋯N and C-H⋯O hydrogen bonds, together with weak π-π inter-actions [ring-centroid separations = 3.5456 (9) and 3.9142 (9) Å], link the pyridinyl and triazinyl rings of A mol-ecules, generating a three-dimensional network.

| S-EPMC4518907 | biostudies-literature

Crystal structure of pencycuron.

Project description:In the title compound [systematic name: 1-(4-chloro-benz-yl)-1-cyclo-pentyl-3-phenyl-urea], C19H21ClN2O, which is a urea fungicide, the cyclo-pentyl ring adopts an envelope conformation, with one of the methyl-ene C atoms adjacent to the C atom bonding to the N atom as the flap. The dihedral angles between the mean planes of the central cyclo-pentyl ring (all atoms) and the chloro-benzyl and phenyl rings are 77.96 (6) and 57.77 (7)°, respectively. In the crystal, N-H⋯O hydrogen bonds link adjacent mol-ecules, forming C(4) chains propagating along the b-axis direction. The chains are linked by weak π-π inter-actions between the chloro-benzene rings [centroid-centroid separation = 3.9942 (9) Å], resulting in two-dimensional networks extending parellel to the (110) plane.

| S-EPMC4571381 | biostudies-literature

Crystal structure of pseudoguainolide.

Project description:The lactone ring in the title mol-ecule, C15H22O3 (systematic name: 3,4a,8-tri-methyl-dodeca-hydro-azuleno[6,5-b]furan-2,5-dione), assumes an envelope conformation with the methine C atom adjacent to the the methine C atom carrying the methyl substituent being the flap atom. The other five-membered ring adopts a twisted conformation with the twist being about the methine-methyl-ene C-C bond. The seven-membered ring is based on a twisted boat conformation. No specific inter-actions are noted in the the crystal packing.

| S-EPMC4350757 | biostudies-literature

Crystal structure of fenclorim.

Project description:In the title compound, C10H6Cl2N2 (systematic name: 4,6-di-chloro-2-phenyl-pyrimidine), which is used commercially as the herbicide safener, fenclorim, the dihedral angle between the di-chloro-pyrimidyl and phenyl rings is 9.45 (10)°. In the crystal, C-H⋯N hydrogen bonds link adjacent mol-ecules, forming chains along the c-axis direction. In addition, weak inter-molecular C-Cl⋯π [3.6185 (10) Å] and π-π [3.8796 (11) Å] inter-actions are present, forming a three-dimensional network.

| S-EPMC4647348 | biostudies-literature

Crystal structure of flumioxazin.

Project description:The title compound {systematic name: 2-[7-fluoro-3,4-di-hydro-3-oxo-4-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetra-hydro-1H-iso-indole-1,3(2H)-dione}, C19H15FN2O4, is a dicarboximide herbicide. The dihedral angle between the male-imide and benzene ring planes is 66.13 (5)°. In the crystal, C-H⋯O and C-H⋯F hydrogen bonds and weak C-H⋯π inter-actions [3.5601 (19) Å] link adjacent mol-ecules, forming two-dimensional networks extending parallel to the (110) plane.

| S-EPMC4647385 | 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