Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-(1H-Inden-2-yl)-1,3-benzodioxole.

ABSTRACT: In the title compound, C(16)H(12)O(2), the non-H atoms are coplanar with a mean r.m.s. deviation of 0.0260 (2) Å. The deviations of the bond angles from normal values at the indenyl junction C atom and the indenyl bridgehead C atom nearest the junction are imposed by the five-membered ring geometry. Due to conjugation, the single bond linking the two ring systems [1.455 (3) Å] is significantly shorter than the formal single bonds in the five-membered carbocyclic ring [1.500 (3) and 1.489 (3) Å].

SUBMITTER: Deng RX

PROVIDER: S-EPMC2960328 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-(1H-Inden-2-yl)-1,3-benzodioxole.

Deng Rui-Xue RX Zhou Wei-Yi WY Deng Xiao-Juan XJ Sun Liang-Dong LD

Acta crystallographica. Section E, Structure reports online 20080123 Pt 2

In the title compound, C(16)H(12)O(2), the non-H atoms are coplanar with a mean r.m.s. deviation of 0.0260 (2) Å. The deviations of the bond angles from normal values at the indenyl junction C atom and the indenyl bridgehead C atom nearest the junction are imposed by the five-membered ring geometry. Due to conjugation, the single bond linking the two ring systems [1.455 (3) Å] is significantly shorter than the formal single bonds in the five-membered carbocyclic ring [1.500 (3) and 1.489 (3) Å]. ...[more]

PMID: 21201515

Similar Datasets

(2E)-2-[(2H-1,3-Benzodioxol-5-yl)methyl-idene]-2,3-dihydro-1H-inden-1-one.

Project description:In the title compound, C(17)H(12)O(3), each of the five-membered rings in the inden-1-one and 1,3-benzodioxole residues is almost planar (r.m.s. deviations = 0.041 and 0.033 Å, respectively). A small twist about the single bond linking the two residues is evident [the C-C-C-C torsion angle = 8.7 (4)°]. Supra-molecular zigzag layers propagating in the ac plane are formed in the crystal via C-H⋯O inter-actions. The layers are linked via π-π inter-actions between the five- and six-membered rings of 1,3-benzodioxole residues [centroid-centroid distance = 3.4977 (14) Å].

| S-EPMC3343980 | biostudies-literature

4-Meth-oxy-5-[4-(4-meth-oxy-1,3-benzodioxol-5-yl)perhydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole.

Project description:The 1,3-benzodioxole ring systems in the title compound, C(22)H(22)O(8), are almost planar. The perhydro-furofuranyl system linking them adopts a distorted double-envelope conformation. Supra-molecular aggregation is effected by C-H⋯O, C-H⋯π and π-π [centroid-centroid distance of 3.755 Å, inter-planar distance of 3.633 Å and dihedral angle of 14.6°] inter-actions.

| S-EPMC2961785 | biostudies-literature

2-{(E)-N-[2-(1H-Inden-3-yl)eth-yl]imino-meth-yl}-1H-imidazole.

Project description:The asymmetric unit of the title compound, C(15)H(15)N(3), contains two crystallographically independent mol-ecules with very similar geometries. The imidazole and indenyl planes are approximately orthogonal, making dihedral angles of 88.21 (9) and 83.08 (9)%deg; in the two independent molecules. In the crystal, the imidazole units are linked by N-H⋯N hydrogen bonds into chains parallel to the 101) plane stretched in the diagonal direction [translation vector ([Formula: see text],1,0); C(4) motif]. Within a chain, there are two types of symmetrically non-equivalent alternating H-bonds which slightly differ in their parameters.

| S-EPMC3089109 | biostudies-literature

1-(3-Amino-1H-inden-2-yl)ethanone.

Project description:The title compound, C(11)H(11)NO, was synthesized by the reaction of 2-(bromo-meth-yl)benzonitrile and acetyl-acetone in the presence of KOH. In the crystal packing, mol-ecules are linked by inter-molecular N-H⋯O hydrogen bonds into chains running parallel to the b axis. Centrosymmetrically-related chains inter-act further through weak C-H⋯π inter-actions.

| S-EPMC2959692 | biostudies-literature

Crystal structure of 5-(1,3-di-thian-2-yl)-2H-1,3-benzodioxole.

Project description:In the title compound, C11H12O2S2, two independent but virtually superimposable mol-ecules, A and B, comprise the asymmetric unit. In each mol-ecule, the 1,3-di-thiane ring has a chair conformation with the 1,4-disposed C atoms being above and below the plane through the remaining four atoms. The substituted benzene ring occupies an equatorial position in each case and forms dihedral angles of 85.62 (9) (mol-ecule A) and 85.69 (8)° (mol-ecule B) with the least-squares plane through the 1,3-di-thiane ring. The difference between the mol-ecules rests in the conformation of the five-membered 1,3-dioxole ring which is an envelope in mol-ecule A (the methyl-ene C atom is the flap) and almost planar in mol-ecule B (r.m.s. deviation = 0.046 Å). In the crystal, mol-ecules of A self-associate into supra-molecular zigzag chains (generated by glide symmetry along the c axis) via methyl-ene C-H⋯π inter-actions. Mol-ecules of B form similar chains. The chains pack with no specific directional inter-molecular inter-actions between them.

| S-EPMC4350690 | biostudies-literature

1-{[(2,3-Dihydro-1H-inden-2-yl)-oxy]meth-yl}quinazoline-2,4(1H,3H)-dione.

Project description:In the title mol-ecule, C(18)H(16)N(2)O(3), the five-membered ring has an envelope conformation, with the substituted C atom deviating by 0.342 (4) Å from the mean plane P calculated for the remainder of the non-H atoms of the 2,3-dihydro-1H-indene fragment. The mean planes of quinazoline-2,4(1H,3H)-dione fragment and P form a dihedral angle of 59.08 (4)°. In the crystal, pairs of N-H⋯O hydrogen bonds link mol-ecules into inversion dimers, and weak C-H⋯O hydrogen bonds and π-π inter-actions between the benzene rings of the quinazoline ring systems [centroid-centroid distance = 3.538 (3) Å] further consolidate the packing.

| S-EPMC3379431 | biostudies-literature

2,4-Dibromo-2,3-dihydro-1H-inden-1-yl acetate.

Project description:In the title compound, C(11)H(10)Br(2)O(2), the cyclo-pentene ring fused to the benzene ring adopts an envelope conformation, with the C atom attached to the Br atom as the flap. The crystal structure does not exhibit any classical hydrogen bonds. The mol-ecular packing is stabilized by van der Waals forces and π-π stacking inter-actions with a centroid-centroid distance of 3.811 (4) Å.

| S-EPMC3379444 | biostudies-literature

3-Oxo-2,3-dihydro-1H-inden-4-yl acetate.

Project description:In the title compound, C(11)H(10)O(3), the 1-indanone unit is essentially planar (r.m.s. deviation = 0.036 Å). In the crystal, mol-ecules are linked by non-classical C-H⋯O hydrogen bonds, forming a C(6) chain along [010].

| S-EPMC3515182 | biostudies-literature

Ortho-rhom-bic polymorph of (2E)-2-(2,3-dihydro-1H-inden-1-yl-idene)-2,3-di-hydro-1H-inden-1-one.

Project description:The title compound, C(18)H(14)O, is polymorphic at 123 K. The ortho-rhom-bic form reported herein has two independent mol-ecules in the asymmetric unit, with mol-ecular volume 313.5 Å(3). The previously reported triclinic (P-1) form [Raston & Scott (2000 ▶). Green Chem., 2, 49-52] has mol-ecular volume 309.6 Å(3) at the same temperature. All three mol-ecules deviate significantly and systematically from the putative C(s) symmetry (δ(r.m.s.) = 0.0265, 0.0256, 0.0497 Å). Comparison of the two molecules in the orthorhombic polymorph shows that 16 of the 19 equivalent pairs of framework atoms have a mirror-image pattern of deviations (above/below plane), suggesting that the two are quasi-enanti-omorphs. The pattern of deviations in the triclinic form is nearly the same (13 of 19 atom pairs) as the ortho-rhom-bic form.

| S-EPMC3435792 | biostudies-literature

The cocrystal 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine-10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine (0.54/0.46).

Project description:The title compound, 0.535C(28)H(21)NS.0.465C(28)H(21)NS, was synthesized by palladium-catalysed amination. The structure is composed of two isomeric mol-ecules, viz. 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine, and 10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine, in the refined ratio 0.535 (12):0.465 (12). The isomers differ by the localization of the double bond in the cyclo-penta-diene ring. There are two sites in the structure that are occupied by the isomers. The respective isomers are occupationally disordered in each site, the refined proportions being 0.640 (6):0.360 (6) and 0.43 (1):0.57 (1). Moreover, each isomeric mol-ecule is chiral; due to the crystallographic centres of symmetry, the mol-ecules are also present in enanti-omeric pairs. The crystal structure is stabilized by weak π-π [C⋯C = 3.389 (2) Å] inter-actions.

| S-EPMC2959856 | 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