Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis

In the title compound, C(16)H(9)ClO(4) 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 a...

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Autores principales: Ziki, Eric, Sosso, Siaka, Mansilla-Koblavi, Frédérica, Djandé, Abdoulaye, Kakou-Yao, Rita
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Research Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5209769/
https://www.ncbi.nlm.nih.gov/pubmed/28083133
http://dx.doi.org/10.1107/S2056989016019538
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author Ziki, Eric
Sosso, Siaka
Mansilla-Koblavi, Frédérica
Djandé, Abdoulaye
Kakou-Yao, Rita
author_facet Ziki, Eric
Sosso, Siaka
Mansilla-Koblavi, Frédérica
Djandé, Abdoulaye
Kakou-Yao, Rita
author_sort Ziki, Eric
collection PubMed
description In the title compound, C(16)H(9)ClO(4) 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.
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spelling pubmed-52097692017-01-12 Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis Ziki, Eric Sosso, Siaka Mansilla-Koblavi, Frédérica Djandé, Abdoulaye Kakou-Yao, Rita Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(16)H(9)ClO(4) 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. International Union of Crystallography 2017-01-01 /pmc/articles/PMC5209769/ /pubmed/28083133 http://dx.doi.org/10.1107/S2056989016019538 Text en © Ziki et al. 2017 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Research Communications
Ziki, Eric
Sosso, Siaka
Mansilla-Koblavi, Frédérica
Djandé, Abdoulaye
Kakou-Yao, Rita
Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis
title Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis
title_full Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis
title_fullStr Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis
title_full_unstemmed Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis
title_short Crystal structure of 2-oxo-2H-chromen-3-yl 4-chloro­benzoate and Hirshfeld surface analysis
title_sort crystal structure of 2-oxo-2h-chromen-3-yl 4-chloro­benzoate and hirshfeld surface analysis
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5209769/
https://www.ncbi.nlm.nih.gov/pubmed/28083133
http://dx.doi.org/10.1107/S2056989016019538
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