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

ABSTRACT: 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.

SUBMITTER: Jan CY

PROVIDER: S-EPMC3770356 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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

Jan Chin Yee CY Shamsudin Norzianah Binti Haji NB Tan Ai Ling AL Young David J DJ Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130612 Pt 7

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. ...[more]

PMID: 24046641

Similar Datasets

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.

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

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Project description:In the title compound, C20H20N4O2·H2O, the planes of the phen-oxy and phthalo-nitrile rings are oriented at a dihedral angle of 60.39 (5)°. The 3-(di--methyl-amino)-propyl chain has an extended conformation and is cis with respect to the phthalo-nitrile ring. In the crystal, O-H⋯O, O-H⋯N and N-H⋯O hydrogen bonds link the mol-ecules to form slabs parallel to (100). There are also C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π inter-actions present within the slabs. The slabs are linked by a pair of inversion-related C-H⋯N hydrogen bonds, involving phthalo-nitrile rings, forming a three-dimensional structure.

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

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

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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.

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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).

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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].

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