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Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate
The title compound, C(11)H(8)O(5)·(CH(3))(2)SO, is a new coumarin derivative. The asymmetric unit contains two coumarin molecules (A and B) and two dimethylsulfoxide solvent molecules (A and B). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56 (2)° for molec...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6690464/ https://www.ncbi.nlm.nih.gov/pubmed/31417777 http://dx.doi.org/10.1107/S2056989019009447 |
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author | Syed Abuthahir, S. NizamMohideen, M. Viswanathan, V. Govindhan, M. Subramanian, K. |
author_facet | Syed Abuthahir, S. NizamMohideen, M. Viswanathan, V. Govindhan, M. Subramanian, K. |
author_sort | Syed Abuthahir, S. |
collection | PubMed |
description | The title compound, C(11)H(8)O(5)·(CH(3))(2)SO, is a new coumarin derivative. The asymmetric unit contains two coumarin molecules (A and B) and two dimethylsulfoxide solvent molecules (A and B). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56 (2)° for molecule A and 1.83 (2)° for molecule B. In molecule A, the dimethyl sulfoxide sulfur atom is disordered over two positions with a refined occupancy ratio of 0.782 (5):0.218 (5). In the crystal, molecules are linked by O—H⋯O hydrogen bonds, forming chains running along the c-axis direction. The chains are linked by C—H⋯O hydrogen bonds, forming layers parallel to the ac plane. In addition, there are also C—H⋯π and π–π interactions present within the layers. The intermolecular contacts in the crystal have been analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots, which indicate that the most important contributions to the packing are from H⋯H (33.9%) and O⋯H/H⋯O (41.2%) contacts. |
format | Online Article Text |
id | pubmed-6690464 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-66904642019-08-15 Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate Syed Abuthahir, S. NizamMohideen, M. Viswanathan, V. Govindhan, M. Subramanian, K. Acta Crystallogr E Crystallogr Commun Research Communications The title compound, C(11)H(8)O(5)·(CH(3))(2)SO, is a new coumarin derivative. The asymmetric unit contains two coumarin molecules (A and B) and two dimethylsulfoxide solvent molecules (A and B). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56 (2)° for molecule A and 1.83 (2)° for molecule B. In molecule A, the dimethyl sulfoxide sulfur atom is disordered over two positions with a refined occupancy ratio of 0.782 (5):0.218 (5). In the crystal, molecules are linked by O—H⋯O hydrogen bonds, forming chains running along the c-axis direction. The chains are linked by C—H⋯O hydrogen bonds, forming layers parallel to the ac plane. In addition, there are also C—H⋯π and π–π interactions present within the layers. The intermolecular contacts in the crystal have been analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots, which indicate that the most important contributions to the packing are from H⋯H (33.9%) and O⋯H/H⋯O (41.2%) contacts. International Union of Crystallography 2019-07-09 /pmc/articles/PMC6690464/ /pubmed/31417777 http://dx.doi.org/10.1107/S2056989019009447 Text en © Syed Abuthahir et al. 2019 http://creativecommons.org/licenses/by/4.0/ 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/4.0/ |
spellingShingle | Research Communications Syed Abuthahir, S. NizamMohideen, M. Viswanathan, V. Govindhan, M. Subramanian, K. Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate |
title | Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate |
title_full | Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate |
title_short | Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate |
title_sort | crystal structure and hirshfeld surface analysis of 2-[(2-oxo-2h-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6690464/ https://www.ncbi.nlm.nih.gov/pubmed/31417777 http://dx.doi.org/10.1107/S2056989019009447 |
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