Author/Authors :
Ziki, Eric Laboratoire de Cristallographie et Physique Moléculaire - UFR SSMT, Côte d'Ivoire , Mansilla-Koblavi, Frédérica Laboratoire de Cristallographie et Physique Moléculaire - UFR SSMT, Université Félix Houphouët Boigny de Cocody 22 BP 582 Abidjan 22, Côte d'Ivoire , Djandé, Abdoulaye Laboratoire de Cristallographie et Physique Moléculaire - UFR SSMT, Université Félix Houphouët Boigny de Cocody 22 BP 582 Abidjan 22, Côte d'Ivoire , Kakou-Yao, Rita Laboratoire de Cristallographie et Physique Moléculaire - UFR SSMT, Côte d'Ivoire
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, π–π interactions 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 quantify the supramolecular interactions.
Keywords :
hydrogen bond , Hirshfeld surface analysis , quantum-chemical calculations , π–π interactions
