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2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate

In the title compound, C(20)H(18)O(4), the benzoate ring is oriented at an acute angle of 33.10 (12)° with respect to the planar (r.m.s deviation = 0.016 Å) coumarin ring system. An intra­molecular C—H⋯O hydrogen bond closes an S(6) ring motif. In the crystal, C—H⋯O contacts generate infinite C(6) c...

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Detalles Bibliográficos
Autores principales: Ouédraogo, Mohammad, Abou, Akoun, Djandé, Abdoulaye, Ouari, Olivier, Zoueu, T. Jérémie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946982/
https://www.ncbi.nlm.nih.gov/pubmed/29765760
http://dx.doi.org/10.1107/S2056989018004188
Descripción
Sumario:In the title compound, C(20)H(18)O(4), the benzoate ring is oriented at an acute angle of 33.10 (12)° with respect to the planar (r.m.s deviation = 0.016 Å) coumarin ring system. An intra­molecular C—H⋯O hydrogen bond closes an S(6) ring motif. In the crystal, C—H⋯O contacts generate infinite C(6) chains along the b-axis direction. Also present are π–π stacking inter­actions between neighbouring pyrone and benzene rings [centroid–centroid distance = 3.7034 (18) Å] and C=O⋯π inter­actions [O⋯centroid = 3.760 (3) Å]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C—O—C—C torsion angle between the coumarin ring system and the benzoate ring (129.1°) is somewhat lower than the observed value [141.3 (3)°]. Hirshfeld surface analysis has been used to confirm and qu­antify the supra­molecular inter­actions.