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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...

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Autores principales: Syed Abuthahir, S., NizamMohideen, M., Viswanathan, V., Govindhan, M., Subramanian, K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
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.
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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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