Crystal structures and Hirshfeld surface analysis of 5-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid and 5-amino-3-(4-methoxyphenyl)isoxazole

Acta Crystallographica Section E: Crystallographic Communications

Chris J. Pintro¹  Analeece K. Long¹  James M. Lobue¹  Allison J. Amonette¹  Clifford W. Padgett¹ 

[1] Georgia Southern University, 11935 Abercorn St., Department of Chemistry and, Biochemistry, Savannah GA 30458, USA;

关键词: x-ray diffraction;    crystal structure;    isoxazole;    hirshfeld surface;   

DOI  :  10.1107/S2056989022001827

来源: DOAJ

【 摘 要 】

The title compounds, C11H11N3O3, (I), and C10H10N2O2, (II), are commercially available and were crystallized from ethyl acetate solution. The dihedral angle between the pyrazole and phenyl rings in (I) is 52.34 (7)° and the equivalent angle between the isoxazole and phenyl rings in (II) is 7.30 (13)°. In the crystal of (I), the molecules form carboxylic acid inversion dimers with an R(8) ring motif via pairwise O—H...O hydrogen bonds. In the crystal of (II), the molecules are linked via N—H...N hydrogen bonds forming chains propagating along [010] with a C(5) motif. A weak N—H...π interaction also features in the packing of (II). Hirshfeld surface analysis was used to explore the intermolecular contacts in the crystals of both title compounds: the most important contacts for (I) are H...H (41.5%) and O...H/H...O (22.4%). For (II), the most significant contact percentages are H...H (36.1%) followed by C...H/H...C (31.3%).

【 授权许可】

Unknown