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Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro-benzoate and Hirshfeld surface analysis.

ABSTRACT: In the title compound, C₁₆H₉ClO₄ the dihedral angle between the coumarin ring system [maximum deviation = 0.023?(1)?Å] and the benzene ring is 73.95?(8)°. In the crystal, ?-? inter-actions link the dimers into a three-dimensional framework. A quantum chemical calculation is in generally good agreement with the observed structure, although the calculated dihedral angle between the ring systems (85.7%) is somewhat larger than the observed value [73.95?(8)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.

SUBMITTER: Ziki E

PROVIDER: S-EPMC5209769 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature

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Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro-benzoate and Hirshfeld surface analysis.

Ziki Eric E Sosso Siaka S Mansilla-Koblavi Frédérica F Djandé Abdoulaye A Kakou-Yao Rita R

Acta crystallographica. Section E, Crystallographic communications 20170101 Pt 1

In the title compound, C16H9ClO4 the dihedral angle between the coumarin ring system [maximum deviation = 0.023 (1) Å] and the benzene ring is 73.95 (8)°. In the crystal, π-π inter-actions link the dimers into a three-dimensional framework. A quantum chemical calculation is in generally good agreement with the observed structure, although the calculated dihedral angle between the ring systems (85.7%) is somewhat larger than the observed value [73.95 (8)°]. Hirshf ...[more]

PMID: 28083133

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