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Crystal structure of 2-oxo-2H-chromen-3-yl propano-ate.

ABSTRACT: In the title compound, C12H10O4, the dihedral angle between the coumarin ring system [maximum deviation = 0.033?(8)?Å] and the propionate side chain is 78.48?(8)°. In the crystal, weak C-H?O hydrogen bonds generate inversion dimers and and C-H?? and ?-? inter-actions link the dimers into a three-dimensional network. A quantum chemical calculation is in good agreement with the observed structure.

SUBMITTER: Ziki E

PROVIDER: S-EPMC5095833 | biostudies-other | 2016 Nov

REPOSITORIES: biostudies-other

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Crystal structure of 2-oxo-2H-chromen-3-yl propano-ate.

Ziki Eric E Yoda Jules J Djandé Abdoulaye A Saba Adama A Kakou-Yao Rita R

Acta crystallographica. Section E, Crystallographic communications 20161011 Pt 11

In the title compound, C12H10O4, the dihedral angle between the coumarin ring system [maximum deviation = 0.033 (8) Å] and the propionate side chain is 78.48 (8)°. In the crystal, weak C-H⋯O hydrogen bonds generate inversion dimers and and C-H⋯π and π-π inter-actions link the dimers into a three-dimensional network. A quantum chemical calculation is in good agreement with the observed structure. ...[more]

PMID: 27840708

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