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Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1H-indazol-1-yl)meth-yl]-3-phenyl-4,5-di-hydro-isoxazole.

ABSTRACT: In the title compound, C17H14N4O3, the indazole unit is planar to within 0.0171 (10) Å and makes dihedral angles of 6.50 (6) and 6.79 (4)°, respectively, with the nitro and pendant phenyl groups. The conformation of the oxazole ring is best described as an envelope. In the crystal, oblique stacks along the a-axis direction are formed by π-π stacking inter-actions between the indazole unit and the pendant phenyl rings of adjacent mol-ecules. The stacks are linked into pairs through C-H⋯O hydrogen bonds. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (36.3%), O⋯H/H⋯O (23.4%), C⋯H/H⋯C (13.4%) and N⋯H/H⋯N (11.4%) inter-actions.

SUBMITTER: Boulhaoua M 

PROVIDER: S-EPMC6323876 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1<i>H</i>-indazol-1-yl)meth-yl]-3-phenyl-4,5-di-hydro-isoxazole.

Boulhaoua Mohammed M   Kansiz Sevgi S   El Hafi Mohamed M   Lahmidi Sanae S   Dege Necmi N   Benchidmi Mohammed M   Mague Joel T JT  

Acta crystallographica. Section E, Crystallographic communications 20190101 Pt 1

In the title compound, C<sub>17</sub>H<sub>14</sub>N<sub>4</sub>O<sub>3</sub>, the indazole unit is planar to within 0.0171 (10) Å and makes dihedral angles of 6.50 (6) and 6.79 (4)°, respectively, with the nitro and pendant phenyl groups. The conformation of the oxazole ring is best described as an envelope. In the crystal, oblique stacks along the <i>a</i>-axis direction are formed by π-π stacking inter-actions between the indazole unit and the pendant phenyl rings of adjacent mol-ecules. The  ...[more]

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