Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-(3,4-Dichloro-benzyl-idene)chroman-4-one.

ABSTRACT: The distinctive feature of the structure of the title compound, C(16)H(10)Cl(2)O(2), is the formation of a zigzag chain along [100] via Cl?Cl inter-actions [3.591?(1) and 3.631?(1)?Å]. The chroman-one moiety is fused with the benzene ring and adopts a half-chair conformation. The dihedral angle between the benzene ring of the chromanone moiety and the dichlorobenzene plane is 56.14?(8)°.

SUBMITTER: Gopaul K

PROVIDER: S-EPMC3515170 | biostudies-literature | 2012 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-(3,4-Dichloro-benzyl-idene)chroman-4-one.

Gopaul Kaalin K Koorbanally Neil Anthony NA Shaikh Mahidansha M MM Su Hong H Ramjugernath Deresh D

Acta crystallographica. Section E, Structure reports online 20121003 Pt 11

The distinctive feature of the structure of the title compound, C(16)H(10)Cl(2)O(2), is the formation of a zigzag chain along [100] via Cl⋯Cl inter-actions [3.591 (1) and 3.631 (1) Å]. The chroman-one moiety is fused with the benzene ring and adopts a half-chair conformation. The dihedral angle between the benzene ring of the chromanone moiety and the dichlorobenzene plane is 56.14 (8)°. ...[more]

PMID: 23284397

Similar Datasets

3-Benzyl-idene-6-methoxy-chroman-4-one.

Project description:In the title compound, C(17)H(14)O(3), the dihedral angle between the phenyl ring and the benzene ring of the chromanone moiety is 67.78 (3)°. The six-membered heterocyclic ring of the chromanone moiety adopts a half-chair conformation. The structure is stabilized by weak inter-molecular C-H⋯O inter-actions that link the mol-ecules into inversion dimers.

| S-EPMC2959532 | biostudies-literature

3-(3-Meth-oxy-benzyl-idene)chroman-4-one.

Project description:In the title compound, C(17)H(14)O(3), the dihedral angle between the meth-oxy-benzene unit and the benzene ring of the chromanone system is 64.12 (3)°. The crystal structure is stabilized by weak C-H⋯O inter-actions.

| S-EPMC3343972 | biostudies-literature

(E)-N'-(3,4-Dichloro-benzyl-idene)nicotino-hydrazide monohydrate.

Project description:In the title compound, C(13)H(9)Cl(2)N(3)O·H(2)O, the 3,4-dichloro-benzene ring is nearly coplanar with the pyridine ring, making a dihedral angle of 4.78?(8)°. Inter-molecular O-H?O, O-H?N, N-H?O and weak C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC2970266 | biostudies-literature

(E)-3-(2,6-Dichloro-benzyl-idene)indolin-2-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(15)H(9)Cl(2)NO. The dihedral angles between the oxindolyl and dichloro-phenyl rings are essentially identical for the two independent mol-ecules [63.4?(1) and 63.2?(1)°]. Dimers linked by amide-carbonyl N-H?O hydrogen bonds are formed from each symmetry-independent mol-ecule and the respective symmetry equivalent created by inversion.

| S-EPMC2971081 | biostudies-literature

(E)-3-(4-Cyclo-hexyl-3-fluoro-benzyl-idene)chroman-4-one.

Project description:The title compound, C(22)H(21)FO(2), exhibits substitutional disorder of the F atom and a H atom in the asymmetric unit with different occupancies, the refined F:H ratio being 0.80?(2):0.20?(2). The dihedral angle between the fluorinated benzene ring and the benzene ring of the chromanone system is 37.30°. There are two relatively high residual electron-density peaks associated with the disorder.

| S-EPMC3379519 | biostudies-literature

Crystal structures of (<i>E</i>)-3-(4-hy-droxy-benzyl-idene)chroman-4-one and (<i>E</i>)-3-(3-hy-droxy-benzyl-idene)-2-phenyl-chroman-4-one.

Project description:The synthesis and crystal structures of (E)-3-(4-hy-droxy-benzyl-idene)chroman-4-one, C16H12O3, I, and (E)-3-(3-hy-droxy-benzyl-idene)-2-phenyl-chroman-4-one, C22H16O3, II, are reported. These compounds are of inter-est with respect to biological activity. Both structures display inter-molecular C-H⋯O and O-H⋯O hydrogen bonding, forming layers in the crystal lattice. The crystal structure of compound I is consolidated by π-π inter-actions. The lipophilicity (logP) was determined as it is one of the parameters qualifying compounds as potential drugs. The logP value for compound I is associated with a larger contribution of C⋯H inter-action in the Hirshfeld surface.

| S-EPMC6895947 | biostudies-literature

8-Eth-oxy-3-(4-isopropyl-benzyl-idene)-6-methyl-chroman-4-one.

Project description:In the title compound, C(22)H(24)O(3), the non-fused benzene ring makes a dihedral angle of 52.56 (7)° with the benzene ring of the chromanone unit. The mol-ecular structure is stabilized by a weak intra-molecular C-H⋯O inter-action and the crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions. The isopropyl group is disordered over two positions, with site occupancies of 0.48/0.52.

| S-EPMC2915370 | biostudies-literature

(E)-5-Bromo-3-(2,6-dichloro-benzyl-idene)indolin-2-one.

Project description:The title compound, C(15)H(8)BrCl(2)NO, crystallizes with two independent mol-ecules in the asymmetric unit. The dihedral angles between the two aromatic rings are 62.74?(9) and 63.50?(6)° in the two independent molecules. In the crystal, the mol-ecules are connected by N-H?O hydrogen bonds, forming two centrosymmetric dimers.

| S-EPMC2970143 | biostudies-literature

3-[(E)-2,4-Dichloro-benzyl-idene]-1-methyl-piperidin-4-one.

Project description:The piperidine ring of the title compound, C(13)H(13)Cl(2)NO, adopts an envelope conformation. Inter-molecular C-H⋯O inter-actions link the mol-ecules into a C(7) chain running along the b axis.

| S-EPMC2960166 | biostudies-literature

(E)-5-Chloro-3-(2,6-dichloro-benzyl-idene)-indolin-2-one.

Project description:There are two independent mol-ecules of the title compound, C(15)H(8)Cl(3)NO, in the asymmetric unit. Both form inversion dimers via pairs of hydrazide-carbonyl N-H⋯O hydrogen bonds.

| S-EPMC2959736 | 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