Structure determination and Hirshfeld surface analysis of new cocrystal and salt forms of 5‐aminotetrazole with hydroxy‐ and nitro‐substituted carboxylic acids.

Autor: Nirmal Ram, Jeyaraman Selvaraj, Sathya, Udhayasuriyan, Gomathi, Sundaramoorthy, Cordes, David Bradford
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Zdroj: Acta Crystallographica Section C: Structural Chemistry; Jul2022, Vol. 78 Issue 7, p414-423, 10p
Abstrakt: Two new crystalline solids, namely, 5‐aminotetrazole–3,5‐dihydroxybenzoic acid–water (1/4/6), CH3N5·4C7H6O4·6H2O (I), and 5‐aminotetrazolium 3,5‐dinitrosalicylate, CH4N5+·C7H3N2O7− (II), have been synthesized and characterized by single‐crystal X‐ray diffraction and Hirshfeld surface analysis. The crystal packing arrangements of I and II are governed by N—H...O and O—H...O hydrogen‐bonding interactions. In cocrystal I, adjacent acid molecules are linked through O—H...O hydrogen bonds, forming a dimer with an R22(8) motif. In salt II, the tetrazolium cation and acid anion are linked through N—H...O hydrogen bonds to also form a dimer with an R22(8) motif. Further N—H...O and O—H...O hydrogen bonds help to stabilize the crystal packing, along with aromatic π–π stacking interactions in I and carbonyl...π interactions in II. The Hirshfeld surface analysis and fingerprint plots reveal that O...H/H...O interactions contribute 34.4% of the total interactions in the crystal packing of cocrystal I and 36.7% in salt II. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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