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2-[(2,4,6-Tri-methyl-benzene)-sulfon-yl]phthalazin-1(2H)-one: crystal structure, Hirshfeld surface analysis and computational study.

ABSTRACT: The X-ray crystal structure of the title phthalazin-1-one derivative, C17H16N2O3S {systematic name: 2-[(2,4,6-tri-methyl-benzene)-sulfon-yl]-1,2-di-hydro-phthalazin-1-one}, features a tetra-hedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl residues. The dihedral angle [83.26?(4)°] between the organic substituents is consistent with the mol-ecule having the shape of the letter V. In the crystal, phthalazinone-C6-C-H?O(sulfoxide) and ?(phthalazinone-N2C4)-?(phthalazinone-C6) stacking [inter-centroid distance = 3.5474?(9)?Å] contacts lead to a linear supra-molecular tape along the a-axis direction; tapes assemble without directional inter-actions between them. The analysis of the calculated Hirshfeld surfaces confirm the importance of the C-H?O and ?-stacking inter-actions but, also H?H and C-H?C contacts. The calculation of the inter-action energies indicate the importance of dispersion terms with the greatest energies calculated for the C-H?O and ?-stacking inter-actions.

SUBMITTER: Izuogu DC 

PROVIDER: S-EPMC7199273 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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2-[(2,4,6-Tri-methyl-benzene)-sulfon-yl]phthalazin-1(2<i>H</i>)-one: crystal structure, Hirshfeld surface analysis and computational study.

Izuogu David Chukwuma DC   Asegbeloyin Jonnie Niyi JN   Jotani Mukesh M MM   Tiekink Edward R T ERT  

Acta crystallographica. Section E, Crystallographic communications 20200421 Pt 5

The X-ray crystal structure of the title phthalazin-1-one derivative, C<sub>17</sub>H<sub>16</sub>N<sub>2</sub>O<sub>3</sub>S {systematic name: 2-[(2,4,6-tri-methyl-benzene)-sulfon-yl]-1,2-di-hydro-phthalazin-1-one}, features a tetra-hedral sulfoxide-S atom, connected to phthalazin-1-one and mesityl residues. The dihedral angle [83.26 (4)°] between the organic substituents is consistent with the mol-ecule having the shape of the letter <i>V</i>. In the crystal, phthalazinone-C<sub>6</sub>-C-H⋯O(  ...[more]

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