Browse
Submit Data
Databases
API
Help

Dataset Information

31 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(Prop-2-yn-1-yl-oxy)benzaldehyde.

ABSTRACT: In the title mol-ecule, C10H8O2, all non-H atoms are essentailly coplanar (r.m.s. deviation = 0.0192?Å), indicating an effective conjugation of the carbonyl group, the benzene ring and the lone pair of the propyn-yloxy O atom. In the crystal, ?-? stacking inter-actions [centroid-centroid distance = 3.5585?(15)?Å] connect mol-ecules into inversion dimers which are linked by Csp-H?O=C hydrogen bonds, forming a ladder-like structure.

SUBMITTER: Doi I

PROVIDER: S-EPMC3588297 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2,4-Bis[(prop-2-yn-yl)-oxy]benzaldehyde.

Project description:In the title compound, C(13)H(10)O(3), two prop-2-yn-yloxy groups are attached to the benzaldehyde ring at positions 2 and 6. The crystal packing features C-H⋯O inter-actions.

| S-EPMC3414921 | biostudies-literature

3-(Prop-2-yn-1-yl-oxy)phthalo-nitrile.

Project description:In the title compound, C11H6N2O {systematic name: 3-(prop-2-yn-1-yl-oxy)benzene-1,2-dicarbo-nitrile}, the 14 non-H atoms are approximately coplanar (r.m.s. deviation = 0.051 Å) with the terminal ethyne group being syn with the adjacent cyano residue. In the crystal, centrosymmetric dimers are connected by pairs of C-H⋯N inter-actions and these are linked into a supra-molecular tape parallel to (1-30) via C-H⋯N inter-actions involving the same N atom as acceptor.

| S-EPMC3770356 | biostudies-literature

4-(Prop-2-yn-1-yl-oxy)benzene-1,2-dicarbonitrile.

Project description:In the title compound, C(11)H(6)N(2)O, the complete mol-ecule is generated by the application of crystallographic twofold symmetry (the mol-ecule is disordered about this axis). The prop-2-yn-1-yl residue is slightly twisted out of the plane of the benzene ring [C-O-C-C torsion angle = 173.1?(3)°] and is orientated away from the nitrile substituents. In the crystal, supra-molecular chains along the a axis, arising from C-H?N inter-actions, are connected into stacks along the c axis by ?-? inter-actions between the benzene rings [centroid-centroid distance = 3.6978?(6)?Å = length of the c axis].

| S-EPMC3394070 | biostudies-literature

(E)-1-[4-(Prop-2-yn-1-yl-oxy)phen-yl]-3-(3,4,5-trimeth-oxy-phen-yl)prop-2-en-1-one.

Project description:The mol-ecule of the title chalcone derivative, C(21)H(20)O(5), consists of two substituted aromatic rings bridged by a prop-2-en-1-one group. The dihedral angle between the two benzene rings is 28.7 (7)°. In the crystal, mol-ecules are linked into C(10) chains running along the a axis by inter-molecular C-H⋯O hydrogen bonds, and the chains are cross-linked via C-H⋯π inter-actions.

| S-EPMC3007858 | biostudies-literature

Bis[5-chloro-2-(prop-2-yn-1-yl-oxy)phen-yl]methane.

Project description:The mol-ecule of the title compound, C(19)H(14)Cl(2)O(2), has two benzene rings connected to a methyl-ene C atom, and the rings are aligned at 66.3 (1)°. Inter-molecular C-H⋯π and π-π stacking inter-actions are observed in the crystal structure, the centroid-centroid distances between parallel benzene rings being 3.7529 (12) and 3.6201 (12) Å, respectively.

| S-EPMC3051580 | biostudies-literature

Methyl 2,2-diphenyl-2-(prop-2-yn-1-yl-oxy)acetate.

Project description:The mol-ecular structure of the title compound, C(18)H(16)O(3), exhibits a new R(2)-C(COOMe)(OCH(2)CCH) group. The C-O-C-C torsion angle is 153.3 (1)°. The dihedral angles are 79.89 (5)° between phen-yl/phenyl planes, and 73.13 (5) and 79.05 (8)° for the two COOMe/phenyl plane pairs.

| S-EPMC3297924 | biostudies-literature

4-[3-(2H-Benzotriazol-2-yl)prop-oxy]-3-methoxy-benzaldehyde.

Project description:In the title compound, C(17)H(17)N(3)O(3), the 3-methoxy-benzalde-hyde group and the benzotriazole fragment are connected through a flexible oxypropyl chain. The O-C-C-C torsion angle in the central link is -63.9?(2)°, while the plane of the benzene ring of the 3-methoxy-benzaldehyde substituent forms a dihedral angle of 56.4?(4)° with the benzotriazole plane.

| S-EPMC2979564 | biostudies-literature

1-[2-Hy-droxy-4-(prop-2-yn-1-yl-oxy)phen-yl]ethanone.

Project description:In the title compound, C11H10O3, there is an intra-molecular O-H?O hydrogen bond generating an S(6) ring motif. The O atom of the hy-droxy group deviates by 0.0200?(1)?Å from the benzene ring to which it is attached. The propyne group is almost linear, the C-C C angle being 177.83?(15)°, and is almost coplanar with the benzene ring; the C-C-O-C torsion angle being only -1.1?(2)°. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming infinite C(11) chains running parallel to [103]. These chains are linked by a pair of C-H?O hydrogen bonds, enclosing R 2 (2)(8) inversion dimers, forming a corrugated two-dimensional network lying parallel to (103).

| S-EPMC3914071 | biostudies-literature

Crystal structure of 4-(prop-2-yn-1-yl-oxy)benzo-nitrile.

Project description:In the title compound, C10H7NO, the dihedral angle between the aromatic ring and the prop-2-yn-1-yl-oxy grouping is 9.47?(10)°. The bond lengths indicate electronic conjugation between the cyano group, the benzene ring and the propyn-yloxy oxygen atom. In the crystal, a hydrogen bond between the acetyl-enic C-H atom and the cyano nitro-gen atom link the mol-ecules into wave-like [30-1]?C(11) chains. These chains are connected by Csp (2)-H??ac (?ac is the acetyl-inic C-C triple bond) close contacts [2.794?(1)?Å], resulting in a rolling sheet structure parallel to the ac plane and aromatic ?-? stacking inter-actions between the sheets [centroid-centroid distance = 3.593?(2)?Å] generate a three-dimensional network.

| S-EPMC4384594 | biostudies-literature

1,4-Bis{4-[bis-(prop-2-yn-1-yl)amino]-phen-oxy}benzene.

Project description:The asymmetric unit of the title compound, C(30)H(24)N(2)O(2), contains two independent mol-ecules, which both lie on centers of inversion. The central phenyl-ene ring is inclined at 61.4 (2)° with respect to the flanking aromatic ring [dihedral angle = 70.7 (3)° in the second mol-ecule].

| S-EPMC3051971 | 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