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

Kanagawa M, Okuno T - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: 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.These chains are connected by Csp (2)-H⋯πac (πac 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 π-π stacking inter-actions between the sheets [centroid-centroid distance = 3.593 (2) Å] generate a three-dimensional network.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Material Science and Chemistry, Wakayama University, Sakaedani, Wakayama, 640-8510, Japan.

ABSTRACT
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⋯πac (πac 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 π-π stacking inter-actions between the sheets [centroid-centroid distance = 3.593 (2) Å] generate a three-dimensional network.

No MeSH data available.


Related in: MedlinePlus

Part of the crystal structure showing the rolling sheet structure formed by the C–H···N and C–H···π hydrogen bonds [Symmetry codes: (i) x - 3/2, -y + 3/2, z + 1/2; (ii) x + 1/2, -y + 3/2, z - 1/2; (iii) x + 3/2, -y + 3/2, z - 1/2; (iv) x - 1/2, -y + 3/2, z + 1/2].
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Fap2: Part of the crystal structure showing the rolling sheet structure formed by the C–H···N and C–H···π hydrogen bonds [Symmetry codes: (i) x - 3/2, -y + 3/2, z + 1/2; (ii) x + 1/2, -y + 3/2, z - 1/2; (iii) x + 3/2, -y + 3/2, z - 1/2; (iv) x - 1/2, -y + 3/2, z + 1/2].


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

Kanagawa M, Okuno T - Acta Crystallogr E Crystallogr Commun (2015)

Part of the crystal structure showing the rolling sheet structure formed by the C–H···N and C–H···π hydrogen bonds [Symmetry codes: (i) x - 3/2, -y + 3/2, z + 1/2; (ii) x + 1/2, -y + 3/2, z - 1/2; (iii) x + 3/2, -y + 3/2, z - 1/2; (iv) x - 1/2, -y + 3/2, z + 1/2].
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4384594&req=5

Fap2: Part of the crystal structure showing the rolling sheet structure formed by the C–H···N and C–H···π hydrogen bonds [Symmetry codes: (i) x - 3/2, -y + 3/2, z + 1/2; (ii) x + 1/2, -y + 3/2, z - 1/2; (iii) x + 3/2, -y + 3/2, z - 1/2; (iv) x - 1/2, -y + 3/2, z + 1/2].
Bottom Line: 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.These chains are connected by Csp (2)-H⋯πac (πac 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 π-π stacking inter-actions between the sheets [centroid-centroid distance = 3.593 (2) Å] generate a three-dimensional network.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Material Science and Chemistry, Wakayama University, Sakaedani, Wakayama, 640-8510, Japan.

ABSTRACT
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⋯πac (πac 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 π-π stacking inter-actions between the sheets [centroid-centroid distance = 3.593 (2) Å] generate a three-dimensional network.

No MeSH data available.


Related in: MedlinePlus