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Crystal structure of dimethomorph.

ABSTRACT: In the title compound, C21H22ClNO4 [systematic name: (E)-3-(4-chloro-phen-yl)-3-(3,4-di-meth-oxy-phen-yl)-1-(morpholin-4-yl)prop-2-en-1-one], which is the morpholine fungicide dimethomorph, the dihedral angles between the mean planes of the central chloro-phenyl and the terminal benzene and morpholine (r.m.s. deviation = 0.2233 Å) rings are 71.74 (6) and 63.65 (7)°, respectively. In the crystal, molecules are linked via C-H⋯O hydrogen bonds and weak Cl⋯π interactions [3.8539 (11) Å], forming a three-dimensional structure.

SUBMITTER: Kang G

PROVIDER: S-EPMC4555370 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

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Crystal structure of dimethomorph.

Kang Gihaeng G Kim Jineun J Kwon Eunjin E Kim Tae Ho TH

Acta crystallographica. Section E, Crystallographic communications 20150812 Pt 9

In the title compound, C21H22ClNO4 [systematic name: (E)-3-(4-chloro-phen-yl)-3-(3,4-di-meth-oxy-phen-yl)-1-(morpholin-4-yl)prop-2-en-1-one], which is the morpholine fungicide dimethomorph, the dihedral angles between the mean planes of the central chloro-phenyl and the terminal benzene and morpholine (r.m.s. deviation = 0.2233 Å) rings are 71.74 (6) and 63.65 (7)°, respectively. In the crystal, molecules are linked via C-H⋯O hydrogen bonds and weak Cl⋯π interactions [3.8539 (11) Å], forming a t ...[more]

PMID: 26396887

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Peer review of the pesticide risk assessment of the active substance dimethomorph

Project description:Abstract The conclusions of EFSA following the peer review of the initial risk assessments carried out by the competent authorities of the rapporteur Member State The Netherlands and co‐rapporteur Member State Germany for the pesticide active substance dimethomorph and the assessment of applications for maximum residue levels (MRLs) are reported. The context of the peer review was that required by Commission Implementing Regulation (EU) No 844/2012, as amended by Commission Implementing Regulation (EU) No 2018/1659. The conclusions were reached on the basis of the evaluation of the representative uses of dimethomorph as a fungicide applied via foliar spraying on field strawberry and grapevine crops and permanent greenhouse lettuce crops; via drenching on field and permanent greenhouse strawberry crops and via dripping on permanent greenhouse strawberry crops. The peer review also provided considerations on whether exposure to humans and the environment from the representative uses of dimethomorph can be considered negligible, taking into account the European Commission's draft guidance on this topic. MRLs were assessed in potatoes, other root and tuber vegetables (except radishes), stem vegetables (except celery, leeks, globe artichokes, sugar beet, cereal forage and straw). The reliable end points, appropriate for use in regulatory risk assessment and the proposed MRLs, are presented. Missing information identified as being required by the regulatory framework is listed. The concerns are reported where identified.

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Combined Developmental Toxicity of the Pesticides Difenoconazole and Dimethomorph on Embryonic Zebrafish.

Project description:Difenoconazole (DIF) and dimethomorph (DIM) are widely used pesticides frequently detected together in environmental samples, so the deleterious effects of combined exposure warrant detailed examination. In this study, the individual and combined effects of DIM and DIF on conventional developmental parameters (hatching rate, deformity rate, lethality) and gene expression were measured in embryonic zebrafish. Both DIF and DIM interfered with normal zebrafish embryo development, and the most sensitive toxicity index for both was 96 h post-fertilization (hpf) deformity rate (BMDL10 values of 0.30 and 1.10 mg/L, respectively). The combination of DIF and DIM had mainly synergistic deleterious effects on 96 hpf deformity and mortality rates. Transcriptome analysis showed that these compounds markedly downregulated expression of mcm family genes, cdk1, and cdc20, thereby potentially disrupting DNA replication and cell cycle progression. Enhanced surveillance for this pesticide combination is recommended as simultaneous environmental exposure may be substantially more harmful than exposure to either compound alone.

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Crystal structure of propaquizafop.

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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⋯π inter-actions link adjacent mol-ecules, forming loop chains along the b-axis direction.

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Crystal structure of Ba5In4Sb6.

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Crystal structure of cyprodinil.

Project description:In the title compound, C14H15N3 (systematic name: 4-cyclo-propyl-6-methyl-N-phenyl-pyrimidin-2-amine), which is the anilino-pyrimidine fungicide cyprodinil, the dihedral angles between the planes of the central pyrimidine ring and the terminal phenyl ring and the mean plane of the cyclo-propane ring system are 14.52 (11) and 88.79 (10)°, respectively. In the crystal, weak π-π inter-actions [3.8551 (11) Å] connect the dimers into chains along the b-axis direction.

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Crystal structure of fenbuconazole.

Project description:In the title compound, C19H17ClN4 [systematic name: (RS)-4-(4-chloro-phen-yl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmeth-yl)butyro-nitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chloro-phenyl and triazole rings are 32.77 (5) and 32.97 (5)°, respectively. The C-C-C-C linkage between the tertiary C atom and the benzene ring has an anti orientation [torsion angle = 174.47 (12)°]. In the crystal, C-H⋯N hydrogen bonds and very weak C-Cl⋯π inter-actions [Cl⋯π = 3.7892 (9) Å] link adjacent mol-ecules, forming two-dimensional networks lying parellel to the (101) plane. The planes are linked by weak π-π inter-actions [centroid-centroid separation = 3.8597 (9) Å], resulting in a three-dimensional architecture.

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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.

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