Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of oxadiarg-yl.

ABSTRACT: 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.

SUBMITTER: Kang G

PROVIDER: S-EPMC4518994 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of oxadiarg-yl.

Kang Gihaeng G Kim Jineun J Park Hyunjin H Kim Tae Ho TH

Acta crystallographica. Section E, Crystallographic communications 20150620 Pt 7

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 ...[more]

PMID: 26279926

Similar Datasets

Crystal structure of oxam-yl.

Project description: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).

| S-EPMC5137616 | 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 N-[(methyl-sulfan-yl)carbon-yl]urea.

Project description:The almost planar (r.m.s. deviation = 0.055 Å) title compound, (MeS)C(O)NHC(O)NH2, was formed during an attempted crystallization of dimethyl cyano-carbonimidodi-thio-ate with CrO2Cl2; an unexpected redox reaction converted the cyano-carbonimido moiety to a urea group and removed one methyl-thiol group. In the crystal, hydrogen-bonding inter-actions from the amide and amido N-H groups to carbonyl O atoms of neighbouring mol-ecules result in [010] ribbon-like chains.

| S-EPMC4778815 | biostudies-literature

Crystal structure of triphenylphosphonium-meth-yl-enetrifluoroborate.

Project description:The title compound, C19H17BF3P {alternative name: triphen-yl[(tri-fluoro-boran-yl)meth-yl]phosphanium}, was formed by the reaction of tri-phenyl-phosphine with potassium iodo-methyl-tri-fluoro-borate. The mol-ecule features a nearly staggered conformation along the P-C bond and a less than staggered conformation along the C-B bond. In the crystal, weak C-H⋯F hydrogen bonds between the meta-phenyl C-H groups and the tri-fluoro-borate B-F groups form chains of R22(16) rings along [100]. These chains are are further stabilized by weak C-H⋯π inter-actions. A weak intra-molecular C-H⋯F hydrogen bond is also observed.

| S-EPMC5598835 | 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 N-(propan-2-yl-carbamo-thio-yl)benzamide.

Project description:In the crystal structure of the title compound, C11H14N2OS, the six atoms of the central C2N2OS residue are coplanar (r.m.s. deviation = 0.002 Å), which facilitates the formation of an intra-molecular N-H⋯O hydrogen bond, which closes an S(6) loop. The terminal phenyl ring is inclined with respect to the central plane [dihedral angle = 42.10 (6)°]. The most prominent feature of the crystal packing is the formation of {⋯HNCS}2 synthons resulting in centrosymmetric dimers.

| S-EPMC4331893 | 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-(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-{[(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 π-π stacking [centroid-centroid separation = 3.556 (1) Å] between the triazole rings links the layers into a three-dimensional network.

| S-EPMC4257201 | 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