Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Di-chloro-methyl-4-methyl-5-(nitro-meth-yl)cyclo-hex-2-enone.

ABSTRACT: In the title compound, C9H11Cl2NO3, the six-membered ring adopts a screw-chair conformation. In the crystal, two different C-H?O hydrogen bonds involving the same acceptor atom connect the mol-ecules into a chain extending along the c-axis direction.

SUBMITTER: Novakovic SB

PROVIDER: S-EPMC3884307 | biostudies-other | 2013 Oct

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

4-Di-chloro-methyl-4-methyl-5-(nitro-meth-yl)cyclo-hex-2-enone.

Novaković Sladjana B SB Rodić Marko V MV Jaćimović Zeljko K ZK Ratković Zoran Z Sukdolak Slobodan S

Acta crystallographica. Section E, Structure reports online 20131016 Pt 11

In the title compound, C9H11Cl2NO3, the six-membered ring adopts a screw-chair conformation. In the crystal, two different C-H⋯O hydrogen bonds involving the same acceptor atom connect the mol-ecules into a chain extending along the c-axis direction. ...[more]

PMID: 24454083

Similar Datasets

Cyclo-hex-yl(meth-yl)ammonium {bis-[cyclo-hex-yl(meth-yl)amino]-phosphor-yl}(4-methyl-phenyl-sulfon-yl)aza-nide.

Project description:In the anion of the title salt, C(7)H(16)N(+)·C(21)H(35)N(3)O(3)PS(-), the P and S atoms are both in distorted tetra-hedral environments and the angles at the tertiary N atoms confirm their sp(2) character. The two S=O groups are in syn and gauche conformations with respect to the phosphoryl group. In the crystal, N-H?O(=S) and N-H?O(=P) hydrogen bonds involving two anions and two cations form a centrosymmetric four-component cluster.

| S-EPMC3201332 | biostudies-literature

Crystal structure of {[2-hy-droxy-2-(3-meth-oxy-phen-yl)cyclo-hex-yl]meth-yl}di-methyl-ammonium benzoate.

Project description:The title compound, C16H26NO2 (+)·C7H5O2 (-), is a benzoate salt of the painkiller Tramadol. The six-membered cyclo-hexane ring of the cation adopts a slightly distorted chair conformation and carries OH and 3-meth-oxy-phenyl substituents at the 2-position and a protonated methyl-aza-niumylmethyl group at the 3-position. In addition, a weak intra-molecular C-H?O hydrogen bond is observed in the cation. In the crystal, weak O-H?O, N-H?O and C-H?O hydrogen bonds link the components into chains along [010]. A C-H?? contact is also observed.

| S-EPMC4645060 | biostudies-literature

3-[(E)-2-(2-Meth-oxy-phen-yl)vin-yl]-5,5-di-methyl-cyclo-hex-2-enone.

Project description:The title compound, C17H20O2, has an E conformation about the bridging C=C bond. The cyclo-hexene ring adopts an envelope conformation with the dimethyl-substituted C atom as the flap. Its mean plane makes a dihedral angle of 7.20?(12)° with the benzene ring. In the crystal, neighbouring mol-ecules are connected via C-H?O hydrogen bonds, forming chains running along the a-axis direction.

| S-EPMC4011279 | biostudies-literature

(4-Meth-oxy-phen-yl)(4-methyl-cyclo-hex-yl)methanone.

Project description:The title compound, C(15)H(20)O(2), crystallizes with two independent mol-ecules of similar geometry in the asymmetric unit. The cyclo-hexyl ring adopts a chair conformation in each mol-ecule. In the crystal, mol-ecules related by translation are linked into chains along the a axis via weak C-H?O inter-actions.

| S-EPMC3470209 | biostudies-literature

1-[4-(Iodo-meth-yl)cyclo-hex-yl]-4-methyl-benzene.

Project description:In the title compound, C(14)H(19)I, the cyclo-hexane ring adopts a chair conformation and the substituents are in equatorial sites. The dihedral angle between the mean planes of the cyclo-hexane and benzene rings is 67.23?(13)°.

| S-EPMC3120325 | biostudies-literature

3-[(E)-2-(4-Chloro-phen-yl)ethen-yl]-5,5-di-methyl-cyclo-hex-2-en-1-one.

Project description:In the title compound, C16H17ClO, the cyclo-hexene ring adopts a half-chair conformation and the best plane through the six ring atoms makes a dihedral angle of 6.69?(7)° with the chlorophenyl ring. In the crystal, pairs of C-H?O hydrogen bonds link the mol-ecules into centrosymmetric R 2 (2)(20) dimers. The dimers are linked into an infinite chains along the b-axis direction by further C-H?O hydrogen bonds.

| S-EPMC3770391 | biostudies-literature

5,5-Bis(hydroxy-meth-yl)-3-methyl-cyclo-hex-2-enone.

Project description:In the title compound, C(9)H(14)O(3), the cyclo-hexenone ring has an envelope conformation; the flap atom (with the hydroxy-methyl groups attached) is displaced by 0.582?(4)?Å from the plane of the other five ring atoms. The crystal structure contains an inter-molecular O-H?O hydrogen-bonded ring.

| S-EPMC2960602 | biostudies-literature

6-Hy-droxy-5-[(2-hy-droxy-4,4-dimethyl-6-oxo-cyclo-hex-1-en-yl)(4-nitro-phen-yl)meth-yl]-1,3-di-methyl-pyrimidine-2,4(1H,3H)-dione.

Project description:In the title compound, C21H23N3O7, the pyrimidine-dione ring adopts a screw-boat conformation, whereas the cyclo-hexenone ring adopts an envelope conformation, with the C atom bearing the methyl groups as the flap atom. The dihedral angle between the mean planes of the pyrimidine-dione and cyclo-hexenone rings is 58.78?(2)°. The pyrimidine-dione and cyclo-hexenone rings form dihedral angles of 59.94?(3) and 54.73?(2)°, respectively, with the 4-nitro-phenyl ring. Relatively strong intra-molecular O-H?O hydrogen bonds are observed. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds, forming a chain along the c-axis direction.

| S-EPMC3884343 | biostudies-literature

Crystal structure of 2-[chloro-(4-meth-oxy-phen-yl)meth-yl]-2-(4-meth-oxy-phen-yl)-5,5-di-methyl-cyclo-hexane-1,3-dione.

Project description:In the title compound, C23H25ClO4, the cyclo-hexane ring adopts a chair conformation with the 4-meth-oxy-phenyl substituent in an axial position and the chloro-(4-meth-oxy-phen-yl)methyl substituent in an equatorial position. The packing features inversion dimers formed by pairs of C-H⋯O contacts and strands along [100] and [010] established by further C-H⋯O and C-H⋯Cl contacts, respectively.

| S-EPMC4778832 | biostudies-literature

1,3-Bis(chloro-meth-yl)-2-methyl-5-nitro-benzene.

Project description:The title compound, C(9)H(9)Cl(2)NO(2), is a natural product isolated from the endophytic fungus No. B77 of the mangrove tree from the South China Sea coast. In the crystal structure, the mol-ecules lie on twofold axes and form offset stacks through face-to-face π-π inter-actions. Adjacent mol-ecules in each stack are related by a centre of inversion and have an inter-planar separation of 3.53 (1) Å, with a centroid-centroid distance of 3.76 (1) Å. Between stacks, there are C-H⋯O inter-actions to the nitro groups and Cl⋯Cl contacts of 3.462 (1) Å.

| S-EPMC2960992 | 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