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Crystal structure of 3-[2-(4-methyl-phen-yl)ethyn-yl]-2H-chromen-2-one.

ABSTRACT: The coumarin ring system in the title asymmetric alkyne, C18H12O2, is approximately planar (r.m.s. deviation of the 11 non-H atoms = 0.048?Å), and is inclined with respect to the methyl-benzene ring, forming a dihedral angle of 33.68?(4)°. In the crystal, supra-molecular zigzag chains along the c-axis direction are formed via weak C-H?O hydrogen bonds, and these are connected into double layers via weak C-H?? inter-actions; these stack along the a axis.

SUBMITTER: Caracelli I

PROVIDER: S-EPMC4384545 | biostudies-literature | 2015 Feb

REPOSITORIES: biostudies-literature

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Crystal structure of 3-[2-(4-methyl-phen-yl)ethyn-yl]-2H-chromen-2-one.

Caracelli Ignez I Maganhi Stella H SH Stefani Hélio A HA Gueogjian Karina K Tiekink Edward R T ER

Acta crystallographica. Section E, Crystallographic communications 20150110 Pt 2

The coumarin ring system in the title asymmetric alkyne, C18H12O2, is approximately planar (r.m.s. deviation of the 11 non-H atoms = 0.048 Å), and is inclined with respect to the methyl-benzene ring, forming a dihedral angle of 33.68 (4)°. In the crystal, supra-molecular zigzag chains along the c-axis direction are formed via weak C-H⋯O hydrogen bonds, and these are connected into double layers via weak C-H⋯π inter-actions; these stack along the a axis. ...[more]

PMID: 25878887

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