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Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2H-chromen-4-yl)-oxy]acetic acid dimethyl sulfoxide monosolvate.

ABSTRACT: The title compound, C11H8O5·(CH3)2SO, is a new coumarin derivative. The asymmetric unit contains two coumarin mol-ecules (A and B) and two di-methyl-sulfoxide solvent mol-ecules (A and B). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56?(2)° for mol-ecule A and 1.83?(2)° for mol-ecule B. In mol-ecule 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, mol-ecules 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?? and ?-? inter-actions present within the layers. The inter-molecular 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.

SUBMITTER: Syed Abuthahir S 

PROVIDER: S-EPMC6690464 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 2-[(2-oxo-2<i>H</i>-chromen-4-yl)-oxy]acetic acid dimethyl sulfoxide monosolvate.

Syed Abuthahir S S   NizamMohideen M M   Viswanathan V V   Govindhan M M   Subramanian K K  

Acta crystallographica. Section E, Crystallographic communications 20190709 Pt 8

The title compound, C<sub>11</sub>H<sub>8</sub>O<sub>5</sub>·(CH<sub>3</sub>)<sub>2</sub>SO, is a new coumarin derivative. The asymmetric unit contains two coumarin mol-ecules (<i>A</i> and <i>B</i>) and two di-methyl-sulfoxide solvent mol-ecules (<i>A</i> and <i>B</i>). The dihedral angle between the pyran and benzene rings in the chromene moiety is 3.56 (2)° for mol-ecule <i>A</i> and 1.83 (2)° for mol-ecule <i>B</i>. In mol-ecule <i>A</i>, the dimethyl sulfoxide sulfur atom is disordered over  ...[more]

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