Browse
Submit Data
Databases
API
Help

Dataset Information

40 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(6-Bromo-3,4-dihydro-2H-1,4-benz-oxazin-4-yl)-2,2-dichloro-ethanone.

ABSTRACT: The title compound, C(10)H(8)BrCl(2)NO(2), is a target mol-ecule in our research on herbicide safeners. The oxazine ring has an envelope conformation, with puckering parameters close to ideal values [Q = 0.498 (3) Å, θ = 53.7 (3)° and ϕ = 253.4 (4)°]. The crystal structure is stabilized by C-H⋯O, C-H⋯Cl and C-H⋯Br inter-actions.

SUBMITTER: Ye F

PROVIDER: S-EPMC3414960 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(6-Bromo-3,4-dihydro-2H-1,4-benz-oxazin-4-yl)-2,2-dichloro-ethanone.

Ye Fei F Li Ying Y Fu Ying Y Zhao Li-Xia LX Gao Shuang S

Acta crystallographica. Section E, Structure reports online 20120721 Pt 8

The title compound, C(10)H(8)BrCl(2)NO(2), is a target mol-ecule in our research on herbicide safeners. The oxazine ring has an envelope conformation, with puckering parameters close to ideal values [Q = 0.498 (3) Å, θ = 53.7 (3)° and ϕ = 253.4 (4)°]. The crystal structure is stabilized by C-H⋯O, C-H⋯Cl and C-H⋯Br inter-actions. ...[more]

PMID: 22904947

Similar Datasets

4-Benzyl-7-chloro-2H-1,4-benz-oxazin-3(4H)-one.

Project description:In the title compound, C(15)H(12)ClNO(2), the two benzene rings are nearly perpendicular to each other [dihedral angle = 89.99 (13)°]. The O atom of the six-membered heterocyclic ring is disordered over two sites in a ratio of 0.46 (4):0.54 (4) and is displaced from the mean plane formed by other five atoms, resulting an envelope conformation of the six-membered hetercycle ring.

| S-EPMC2977705 | biostudies-literature

3,4-Dihydro-1,4-benzothia-zepin-5(2H)-one.

Project description:In the mol-ecule of the title compound, C(9)H(9)NOS, the seven-membered ring has a twist conformation. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2915184 | biostudies-literature

tert-Butyl 6-amino-3,4-dihydro-2H-1,4-benzoxazine-4-carboxyl-ate.

Project description:The title mol-ecule, C(13)H(18)N(2)O(3), contains a benzene ring fused to an oxazine ring and one tert-but-oxy-carbonyl group bound to the N atom of the oxazine ring. A weak intra-molecular C-H⋯O inter-action occurs. In the crystal, inter-molecular N-H⋯O and C-H⋯O hydrogen bonds stack the mol-ecules down the b axis. Weak C-H⋯N contacts connect the stacks, generating a three-dimensional network.

| S-EPMC3011429 | biostudies-literature

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetohydrazide.

Project description:In the title compound, C(10)H(11)N(3)O(2)S, the thia-zine ring exists in a conformation inter-mediate between twist-boat and half-chair. The dihedral angle between the mean plane of the thia-zine ring and the hydrazide group is 89.45 (13)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into (100) sheets and weak C-H⋯O inter-actions further consolidate the packing.

| S-EPMC3008126 | biostudies-literature

tert-Butyl 6-acetamido-3,4-dihydro-2H-1,4-benzoxazine-4-carboxyl-ate.

Project description:The title mol-ecule, C(15)H(20)N(2)O(4), contains a benzene ring fused to an oxazine ring and one tert-but-oxy-carbonyl group bound to the N atom. An intra-molecular C-H⋯O inter-action occurs. In the crystal, mol-ecules are linked through inter-molecular N-H⋯O and C-H⋯O hydrogen bonds.

| S-EPMC2983301 | biostudies-literature

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetamide.

Project description:In the title compound, C(10)H(10)N(2)O(2)S, the thia-zine ring approximates to an envelope form with the S atom in the flap position. The amide group attached to the acetate group is almost perpendicular to the mean plane of the thia-zine ring [dihedral angle = 88.83 (8)°]. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds occur. Further N-H⋯O and C-H⋯O hydrogen bonds link the dimers into a three-dimensional network.

| S-EPMC2983323 | biostudies-literature

(2Z,3Z)-3,4-Dihydro-2H-1,4-benzothia-zine-2,3-dione dioxime dihydrate.

Project description:In the mol-ecule of the title compound, C(8)H(11)N(3)O(4)S, the thia-zine ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules.

| S-EPMC2962121 | biostudies-literature

Crystal structure of 1,2-bis-(6-bromo-3,4-dihydro-2<i>H</i>-benz[<i>e</i>][1,3]oxazin-3-yl)ethane: a bromine-containing bis-benzoxazine.

Project description:The title benzoxazine molecule, C18H18Br2N2O2, was prepared by a Mannich-type reaction of 4-bromo-phenol with ethane-1,2-di-amine and formaldehyde. The title compound crystallizes in the monoclinic space group C2/c with a centre of inversion located at the mid-point of the C-C bond of the central CH2CH2 spacer. The oxazinic ring adopts a half-chair conformation. The structure is compared to those of other functionalized benzoxazines synthesized in our laboratory. In the crystal, weak C-H⋯Br and C-H⋯O hydrogen bonds stack the mol-ecules along the b-axis direction.

| S-EPMC5095852 | biostudies-literature

Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetate.

Project description:In the crystal structure of the title compound, C(11)H(11)NO(3)S, the mol-ecules are linked by inter-molecular C-H⋯O hydrogen-bond inter-actions. The heterocyclic thia-zine ring adopts a conformation inter-mediate between twist and boat.

| S-EPMC3051955 | biostudies-literature

5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa-fluoridophosphate.

Project description:The title compound, C(18)H(18)N(3)O(+)·PF(6) (-), is a chiral bicyclic 1,2,4-triazolium salt which contains four rings, viz. a triazolium, a morpholine and two phenyl rings. Analysis of bond lengths shows that the N-CH-N group in the triazolium ring conforms to a typical three-center/four-electron bond (also known as the Pimentel-Rundle three-center model). The structure is completed by a disordered PF(6) (-) counter-ion [occupancies of F atoms 0.678 (8):0.322 (8)], which inter-acts with the main mol-ecule through weak inter-molecular P-F⋯π inter-actions.

| S-EPMC2969544 | 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