Browse
Submit Data
Databases
API
Help

Dataset Information

19 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,4-Di-hydro-1H-benzo[c]chromene-1,6(2H)-dione.

ABSTRACT: In the title compound, C13H10O3, the pyran-one and benzene rings are almost coplanar, making a dihedral angle of 1.9?(1)°. The cyclo-hexenone ring adopts an envelope conformation, with a methyl-ene C atom located at the flap and displaced by 0.639?(3)?Å from the mean plane of the other five atoms. In the crystal, pairs of weak C-H?? inter-actions occur between inversion-related mol-ecules.

SUBMITTER: Cui LY

PROVIDER: S-EPMC3648281 | biostudies-literature | 2013 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,4-Di-hydro-1H-benzo[c]chromene-1,6(2H)-dione.

Cui Liang-Yan LY He Yan Y Fan Xue-Sen XS

Acta crystallographica. Section E, Structure reports online 20130420 Pt 5

In the title compound, C13H10O3, the pyran-one and benzene rings are almost coplanar, making a dihedral angle of 1.9 (1)°. The cyclo-hexenone ring adopts an envelope conformation, with a methyl-ene C atom located at the flap and displaced by 0.639 (3) Å from the mean plane of the other five atoms. In the crystal, pairs of weak C-H⋯π inter-actions occur between inversion-related mol-ecules. ...[more]

PMID: 23723901

Similar Datasets

2-[(4-Chloro-phen-yl)selan-yl]-3,4-di-hydro-2<i>H</i>-benzo[<i>h</i>]chromene-5,6-dione: crystal structure and Hirshfeld analysis.

Project description:The title organoselenium compound, C19H13ClO3Se {systematic name: 2-[(4-chloro-phen-yl)selan-yl]-2H,3H,4H,5H,6H-naphtho-[1,2-b]pyran-5,6-dione}, has the substituted 2-pyranyl ring in a half-chair conformation with the methyl-ene-C atom bound to the methine-C atom being the flap atom. The dihedral angle between the two aromatic regions of the mol-ecule is 9.96 (9)° and indicates a step-like conformation. An intra-molecular Se⋯O inter-action of 2.8122 (13) Å is noted. In the crystal, π-π contacts between naphthyl rings [inter-centroid distance = 3.7213 (12) Å] and between naphthyl and chloro-benzene rings [inter-centroid distance = 3.7715 (13) Å], along with C-Cl⋯π(chloro-benzene) contacts, lead to supra-molecular layers parallel to the ab plane, which are connected into a three-dimensional architecture via methyl-ene-C-H⋯O(carbon-yl) inter-actions. The contributions of these and other weak contacts to the Hirshfeld surface is described.

| S-EPMC5458324 | biostudies-literature

3',7',7'-Trimethyl-1'-phenyl-5',6',7',8'-tetra-hydro-spiro-[indoline-3,4'-(1H,4H-pyrazolo-[3,4-b]chromene)]-2,5'-dione.

Project description:The title spiro-oxindole compound, C(26)H(23)N(3)O(3), was prepared by the reaction of isatin, 3-methyl-1-phenyl-2-pyrazolin-5-one and 5,5-dimethyl-cyclo-hexane-1,3-dione in an ethanol solution. The fused cyclo-hexene ring adopts an envelope conformation. The dihedral angle between the aromatic and pyrazoline rings is 23.70?(8)°. An intra-molecular C-H?O inter-action occurs. The crystal structure is stabilized by N-H?N hydrogen-bonding inter-actions, leading to a zigzag chain along the b axis.

| S-EPMC3011720 | biostudies-literature

(2Z)-2-Benzyl-idene-4-n-butyl-3,4-di-hydro-2H-1,4-benzo-thia-zin-3-one.

Project description:In the title compound, C19H19NOS, the six-membered hetero-cyclic ring of the benzo-thia-zine fragment exhibits a screw boat conformation. The plane of the fused benzene ring makes a dihedral angle of 72.38?(12)° with that of the terminal phenyl ring, and is nearly perpendicular to the mean plane formed by the atoms through the n-butyl chain, as indicated by the dihedral angle of 88.1?(2)°. In the crystal, mol-ecules are linked by C-H?O inter-actions to form supra-molecular chains along [110].

| S-EPMC4051051 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 3,4-di-hydro-2H-anthra[1,2-b][1,4]dioxepine-8,13-dione.

Project description:The title compound, C17H12O4, was synthesized from the dye alizarin. The dihedral angle between the mean plane of the anthra-quinone ring system (r.m.s. deviation = 0.039?Å) and the dioxepine ring is 16.29?(8)°. In the crystal, the mol-ecules are linked by C-H?O hydrogen bonds, forming sheets lying parallel to the ab plane. The sheets are connected through ?-? and C=O?? inter-actions to generate a three-dimensional supra-molecular network. Hirshfeld surface analysis was used to investigate inter-molecular inter-actions in the solid-state: the most important contributions are from H?H (43.0%), H?O/O?H (27%), H?C/C?H (13.8%) and C?C (12.4%) contacts.

| S-EPMC7133044 | biostudies-literature

Crystal structure of 4,5,6,7,8,8-hexa-chloro-2-(3,4-di-meth-oxy-pheneth-yl)-3a,4,7,7a-tetra-hydro-1H-4,7-methano-iso-indole-1,3(2H)-dione [+solvent].

Project description:In the title compound, C19H15Cl6NO4 [+solvent], the six-membered ring of the norbornene moiety adopts a boat conformation and the two five-membered rings have envelope conformations. The pyrrolidine ring makes a dihedral angle of 14.83?(12)° with the 3,4-di-meth-oxy-phenyl ring, which are attached to each other by an extended N-CH2-CH2-Car bridge. In the crystal, the structure features C-H?O inter-molecular hydrogen bonds, an offset ?-? inter-action [inter-centroid distance = 3.564?(1)?Å] and a C-Cl?? inter-action. The contribution of some disordered solvent to the scattering was removed using the SQUEEZE routine [Spek (2015 ?). Acta Cryst. C71, 9-18] of PLATON. The solvent contribution was not included in the reported mol-ecular weight and density.

| S-EPMC6505607 | biostudies-literature

Crystal structure and hydrogen bonding study of (10E)-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione 10-oxime derived from ?-lapachone.

Project description:The compound (10E)-2,2-dimethyl-3,4-dihydro-2H-benzo[g]chromene-5,10-dione-10-oxime (1) was synthesized from a-lapachone and hydroxylamine chloride in alkaline medium. Single-crystals suitable for X-ray diffraction measurements were grown from an ethanol solution, and the crystal structure of the title molecule is reported for the first time. The title molecule was also characterized by ¹H- and ¹³C-NMR in CDCl? solution, FTIR and MS. The crystal structure of 1 shows an E stereochemistry and dimers formed through classical hydrogen bonds.

| S-EPMC6259599 | biostudies-literature

4-(4-Fluoro-benzo-yl)-3-phenyl-3,4-di-hydro-naphthalen-1(2H)-one.

Project description:In the title compound, C23H17FO2, the cyclo-hexenone ring has an envelope conformation, the flap atom being the C atom to which the phenyl ring is attached. The 4-fluoro-benzoyl ring and the phenyl ring are inclined to one another by 28.77?(7)°, and by 52.00?(7) and 44.77?(7) °, respectively, to the aromatic ring fused to the cyclo-hexenone ring. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming a two-dimensional network lying parallel to (100).

| S-EPMC3647872 | biostudies-other

8-Meth-oxy-3-methyl-3,4-di-hydro-2H-1,3-benzoxazine.

Project description:The title compound, C10H13NO2, crystallizes with two crystallographically independent mol-ecules of similar geometry in the asymmetric unit; the six-membered oxazine rings adopts a half-chair conformation. Neither hydrogen bonds nor ?-? inter-actions are observed in the crystal structure.

| S-EPMC3884293 | biostudies-literature

cis-3,3-Dimethyl-3,3a,4,5,6,6a-hexa-hydro-1H-cyclo-penta-[c]furan-1,6-dione.

Project description:The bicyclic mol-ecule of the title compound, C(9)H(12)O(3), contains two five-membered rings with different functional groups, viz. a ketone and an ester. Both rings assume an envelope conformation. The mean planes of these functional groups form a dihedral angle of 60.7?(1)°. The crystal structure exhibits weak inter-molecular C-H?O inter-actions, which link the mol-ecules into zigzag chains extended in the [010] direction. The unit cell contains a racemic mixture of enanti-omers.

| S-EPMC2961720 | biostudies-literature

(2E)-2-Benzyl-idene-9-phenyl-3,4-di-hydro-acridin-1(2H)-one.

Project description:In the title compound, C26H19NO, the plane of the aromatic heterocycle makes a dihedral angle of 75.22?(4)° with that of the attached phenyl ring. In the crystal, mol-ecules are connected by C-H?O inter-actions, generating R 2 (2)(12) dimers. These dimers are further connected by C-H?? inter-actions, linking the mol-ecules into chains running along the a-axis direction.

| S-EPMC4158519 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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