Understanding the role of solvent in regulating the crystal habit

Abstract

Crystal habit is one of the most important properties for active pharmaceutical ingredients (API), which can significantly affect their downstream processing. In this study, to better understand the role of...

Supramolecular Self-Assembly Process during Gelation and Crystallization of Cefradine

“…The structure of the hydrate has been reported in previous work. 55,56 As shown in Table S1 and Figure S6, hydrate Form I (CSD number: 2019845) and Form II (CSD number: 2116441) have the same arrangement of cefradine molecules, and Form II was obtained by removing water from Form I. By the analysis of the solvate (Figure S6c) and Hirshfeld surface (Figure S6e,f), the extra water molecules in Form I mainly interact with adjacent waters, filling the pore between the cefradine molecules.…”

Stabilization and Coagulation of Colloidal Suspensions during Crystallization

“…As shown in Figure 5a, the predicted long needle-like habit based on the revised attachment energy (AE) model is consistent with the experimental result. 15 Furthermore, the dominant faces parallel to the a-axis reveal a relatively smooth surface, and the apical faces perpendicular to the a-axis are rough and show similarity in their surface structure, which are all partially charged due to abundant ammonium and carboxyl ions (Figure 5b).…”

“…In this work, cefradine (Figure , C 16 H 19 N 3 O 4 S, CAS registry No: 38821-53-3), a first-generation semisynthetic cephalosporin, was used as the model compound for colloidal suspension analysis during crystallization. Generally, cefradine is prepared by reaction crystallization in an aqueous solution by adjusting the pH. − With the precipitation of crystals, colloidal suspensions will generally be formed and the fluid would become viscous. To understand the formation mechanism of the colloidal suspension during the crystallization process, multistage and multiscale studies were carried out.…”

Uncovering the Morphological Regulation Mechanism of Low Sensitivity and Highly Energetic Materials in Solvents: Changing Crystal Morphology Induced by Hydrogen Bonding

“…The van der Waals and electrostatic interactions were calculated using the atom-based and group-based summation methods. The maximum adsorption distance was set to 5 Å which is regarded as a reasonable distance for studying the absorption of solvents on crystal faces. , Then, we localized the optimized solvent molecules on the β-DATNBI crystal surface. The interactions between solvent molecules and surface functional groups can be observed by showing HB patterns.…”