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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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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
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author Ouédraogo, Mohammad
Abou, Akoun
Djandé, Abdoulaye
Ouari, Olivier
Zoueu, T. Jérémie
author_facet Ouédraogo, Mohammad
Abou, Akoun
Djandé, Abdoulaye
Ouari, Olivier
Zoueu, T. Jérémie
author_sort Ouédraogo, Mohammad
collection PubMed
description 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.
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spelling pubmed-59469822018-05-15 2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate Ouédraogo, Mohammad Abou, Akoun Djandé, Abdoulaye Ouari, Olivier Zoueu, T. Jérémie Acta Crystallogr E Crystallogr Commun Research Communications 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. International Union of Crystallography 2018-03-16 /pmc/articles/PMC5946982/ /pubmed/29765760 http://dx.doi.org/10.1107/S2056989018004188 Text en © Ouédraogo et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Research Communications
Ouédraogo, Mohammad
Abou, Akoun
Djandé, Abdoulaye
Ouari, Olivier
Zoueu, T. Jérémie
2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate
title 2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate
title_full 2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate
title_fullStr 2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate
title_full_unstemmed 2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate
title_short 2-Oxo-2H-chromen-7-yl 4-tert-butyl­benzoate
title_sort 2-oxo-2h-chromen-7-yl 4-tert-butyl­benzoate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946982/
https://www.ncbi.nlm.nih.gov/pubmed/29765760
http://dx.doi.org/10.1107/S2056989018004188
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