Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2,3-Bis(2-chloro-benz-yl)naphthalene-1,4-dione.

ABSTRACT: The title disubstituted naphthalene-1,4-dione, C(24)H(16)Cl(2)O(2), has the two chloro-benzyl substituents related by a non-crystallographic twofold rotation axis, generating a chiral conformation; both enantiomers are present. The two chlorobenzene rings are nearly perpendicular to the fused ring system, making angles of 88.8?(1) and 77.5?(1)° with it.

SUBMITTER: Huang S

PROVIDER: S-EPMC2960828 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

2,3-Bis(2-chloro-benz-yl)naphthalene-1,4-dione.

Huang Shiliang S Huang Zhi-Shu ZS Gu Lian-Quan LQ Zhou Zhongyuan Z Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20080215 Pt 3

The title disubstituted naphthalene-1,4-dione, C(24)H(16)Cl(2)O(2), has the two chloro-benzyl substituents related by a non-crystallographic twofold rotation axis, generating a chiral conformation; both enantiomers are present. The two chlorobenzene rings are nearly perpendicular to the fused ring system, making angles of 88.8 (1) and 77.5 (1)° with it. ...[more]

PMID: 21201931

Similar Datasets

(Z)-2,3-Di-chloro-1,4-bis-(4-chloro-phen-yl)but-2-ene-1,4-dione.

Project description:The title compound, C16H8Cl4O2, crystallizes with two independent mol-ecules in the asymmetric unit. Both mol-ecules have a Z conformation around the central double bond and they show significantly different C-C-C-O torsion angles between the aromatic ring and the carbonyl group [30.1?(7) and 3.9?(7)° in one molecule and 23.5?(7) and 9.3?(8)° in the other]. The crystal packing shows short halogen Cl?O [3.003?(5) and 3.246?(4)?Å] and Cl?Cl [3.452?(2)?Å] contacts and aromatic C-H?Cl and C-H?O inter-actions link the molecules, resulting in chains propogating along [100]. The crystal structure also features ?-? stacking inter-actions between aromatic units of the two independent mol-ecules, with a centroid-centroid distance of 3.9264?(6)?Å.

| S-EPMC4158494 | biostudies-literature

1,4-Bis(chloro-meth-yl)naphthalene.

Project description:In the title mol-ecule, C(12)H(10)Cl(2), the torsion angles C(r)-C(r)-C(m)-Cl around the C(m)-C(r) bonds have values of -104.1?(4) and -101.9?(4)°, where C(m) is a methylene and C(r) is a ring C atom. The mol-ecules related by translation along the b axis are arranged into stacks by ?-? inter-actions between unsubstituted and substituted aromatic rings of the naphthalene ring system (centroid-centroid distance = 3.940?Å).

| S-EPMC2962209 | biostudies-literature

1-(3-Chloro-benz-yl)-5-iodo-indoline-2,3-dione.

Project description:In the title compound, C(15)H(9)ClINO(2), which possesses anticonvulsant activity, the iodo-indoline ring system is essentially planar (maximum deviation 1.245?Å) and is oriented with respect to the 3-chloro-benzyl ring at a dihedral angle of 76.59?(3)°. In the crystal, there is a ?-? contact between iodo-indoline ring systems [centroid-centroid distance = 3.8188?(4)?Å].

| S-EPMC2959599 | biostudies-literature

5-Chloro-1-(4-meth-oxy-benz-yl)indoline-2,3-dione.

Project description:In the title compound, C(16)H(12)ClNO(3), an arm-like 4-meth-oxy-benzene links to 5-chloro-indoline-2,3-dione through a methyl-ene group, with a dihedral angle between the mean planes of the benzene ring and the indole moiety of 88.44?(8)°. In the crystal, weak inter-molecular C-H?O and ?-? stacking inter-actions [centroid-centroid distance = 3.383?(3)?Å] link the mol-ecules together to form a three-dimensional framework.

| S-EPMC3051544 | biostudies-literature

1,4-Bis(4-chloro-phen-yl)-2-hydroxy-butane-1,4-dione.

Project description:In the title compound, C(16)H(12)Cl(2)O(3), the benzene rings form a dihedral angle of 2.0?(3)°. Within the central O=C-CH(2)C(H)OH-C=O unit, the carbonyl groups are coplanar and lie to opposite sides [O-C?C-O = -170.1?(6)°]. In the crystal, inter-molecular O-H?O hydrogen bonds formed between the hydr-oxy groups lead to a supra-molecular chain along the c axis. In addition, the crystal packing features some very weak C-H?? inter-actions.

| S-EPMC2979451 | biostudies-literature

1,4-Dichloro-2,3-bis-(chloro-meth-yl)butane.

Project description:The title compound, C6H10Cl4, adopts a geometric arrangement with two C-Cl bonds anti-periplanar to C-H bonds and the other two anti-periplanar to C-C bonds. While minimising steric replusion, this arrangement still gives rise to some intramolecular C-H?Cl contacts. In the crystal, mol-ecules are connected into a three-dimensional architecture via further C-H?Cl contacts.

| S-EPMC3589066 | biostudies-literature

Crystal structure of (Z)-2,3-di-chloro-1,4-bis-(4-meth-oxy-phen-yl)but-2-ene-1,4-dione.

Project description:The title compound, C18H14Cl2O4, adopts a Z conformation around the cental C=C bond. The two aromatic rings of the mol-ecule are nearly perpendicular to each other, with a dihedral angle between of 86.22?(14)°. The meth-oxy substituents lie close to the plane of the attached benzene rings. The C(ar)-C(ar)-O-C(Me) torsion angles are -2.4?(7) and 7.5?(6)°. Weak C-H?O inter-actions link the mol-ecules forming a three-dimensional network. The crystal packing also displays short [3.160?(3)?Å] Cl?O halogen-bonding contacts between mol-ecules related by the screw axis. The structure exhibits disorder of one carbonyl O atom with a refined occupancy ratio of 0.21?(6):0.79?(6).

| S-EPMC4186131 | biostudies-literature

Crystal structure of 2,2'-bis-[(2-chloro-benz-yl)-oxy]-1,1'-bi-naphthalene.

Project description:In the title binaphthyl compound, C34H24Cl2O2, the dihedral angle between the two naphthyl ring systems (r.m.s. deviations = 0.016 and 0.035 Å) is 76.33 (8)°. The chloro-phenyl rings make dihedral angles of 58.15 (12) and 76.21 (13)° with the naphthyl ring to which they are linked. The dihedral angle between the planes of the two chloro-phenyl rings is 27.66 (16)°. In the crystal, C-H⋯O hydrogen bonds link mol-ecules into chains propagating along [1-10]. The chains are linked by C-H⋯π inter-actions, forming a three-dimensional framework.

| S-EPMC4555433 | biostudies-literature

1,4-Bis(4-chloro-phen-yl)butane-1,4-dione.

Project description:The mol-ecule of title compound, C(16)H(12)Cl(2)O(2), is centrosymmetric. Thus, the asymmetric unit comprises two half-mol-ecules. The two benzene rings are coplanar in each independent molecule (dihedral angles = 0°). The crystal packing exhibits inter-molecular C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC2959836 | biostudies-other

1,4-Bis(methyl-sulfan-yl)naphthalene.

Project description:The mol-ecule of the title compound, C(12)H(12)S(2), is close to planar, with the methyl C atoms deviating by 0.019?(1) and 0.221?(2)?Å from the naphthalene mean plane. In the crystal structure, the shortest S?S contact of 3.6864?(9)?Å is longer than the van der Waals contact distance.

| S-EPMC2969593 | 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