Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethyl sulfoxide monosolvate
| Autor: | Kathavarayan Subramanian, S. Syed Abuthahir, Vijayan Viswanathan, Muniyappan Govindhan, M. NizamMohideen |
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| Rok vydání: | 2019 |
| Předmět: |
crystal structure
chromen dimethyl sulfoxide Crystal structure Dihedral angle C—H⋯π interactions 010402 general chemistry 010403 inorganic & nuclear chemistry 01 natural sciences Research Communications chemistry.chemical_compound C—H...π interactions offset π–π interactions Hirshfeld surface analysis Moiety General Materials Science pyran Crystallography acetamide Chemistry Hydrogen bond General Chemistry hydrogen bonding Condensed Matter Physics offset π–π interactions 0104 chemical sciences Solvent QD901-999 Pyran Acetamide Derivative (chemistry) |
| Zdroj: | Acta Crystallographica Section E: Crystallographic Communications, Vol 75, Iss 8, Pp 1123-1127 (2019) Acta Crystallographica Section E: Crystallographic Communications |
| ISSN: | 2056-9890 |
| DOI: | 10.1107/s2056989019009447 |
| Popis: | The crystal structure of 2-[(2-oxo-2H-chromen-4-yl)oxy]acetic acid dimethylsulfoxide monosolvate is described and the intermolecular contacts in the crystal analysed using Hirshfeld surface analysis and two-dimensional fingerprint plots. The title compound, C11H8O5·(CH3)2SO, 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. |
| Databáze: | OpenAIRE |
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