Two-Dimensional Hydrogen-Bonded Crystal Structure, Hirshfeld Surface Analysis and Morphology Prediction of a New Polymorph of 1H-Nicotineamidium Chloride Salt

Crystals

Hela Ferjani¹  SamiA. Al-Hussain¹  Abderrahmen Guesmi²  Hammouda Chebbi²  ObaidS. AlRuqi³ 

[1] Chemistry Department, College of Science, IMSIU (Imam Mohammad Ibn Saud Islamic University), Riyadh 11623, Saudi Arabia;Chemistry Department, Faculty of Sciences of Tunis, Laboratory of Materials, Crystal Chemistry and Applied Thermodynamics, Tunis El Manar University, El Manar II 2092, Tunisia;Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia;

关键词: crystal structure;    new polymorph;    1h-nicotineamide;    hirshfeld surface analysis;    bfdh morphology prediction;   

DOI  :  10.3390/cryst9110571

来源: DOAJ

【 摘 要 】

A new polymorph of 1H-nicotineamidium chloride salt, (C₆H₇N₂O)⁺·Cl⁻, was grown by slow evaporation at room temperature. It crystallizes in the monoclinic space group P2₁/m. The crystal structure study shows that the organic cations (C₆H₇N₂O)⁺ and chloride anions are organized into 2D-layers packed along the b-axis. The structural components interact by N−H···O, N−H···Cl and C−H···Cl hydrogen bonds building up a two-dimensional network. The protonated organic cations and the chloride anions show a π−Cl⁻ interaction enhancing stability to the crystal structure. A description of the hydrogen-bonding network and comparison with similar related compounds of nicotinamide and isonicotineamide are presented. The bulk morphology was also predicted and it was found that the simulated morphology predicted by Bravais−Friedel−Donnay−Harker (BFDH) model matches with the morphology of as grown single crystal. Moreover, to illustrate the intermolecular interactions in the new studied polymorph, we report also the analysis of the Hirshfeld surface and its fingerprint polts.

【 授权许可】

Unknown