Vibrational spectral and structural characterization of multicomponent ternary co-crystal formation within acetazolamide, nicotinamide and 2-pyridone

Fang, Jiyuan; Zhang, Ziming; Bo, Yanhua; Xue, Jingling; Wang, Yaguo; Liu, Jianjun; Qin, Jianyuan; Hong, Zhi; Du, Yong

doi:10.1016/j.saa.2020.118885

Cited by 24 publications

(2 citation statements)

References 39 publications

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“…Compounds 5-8 are expected to be an important piece of the puzzle in crystal engineering, but also for the development of a new class of materials based on coordination and hydrogen bonding. [61][62][63][64][65]…”

Section: Introductionmentioning

confidence: 99%

Missing puzzle in crystal engineering: 2-pyridone and [1,3,5]-triazine-2,4-diamine, the two most common cyclic hydrogen bonding sticky sites, in a single core

et al. 2023

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Section: Introductionmentioning

confidence: 99%

Missing puzzle in crystal engineering: 2-pyridone and [1,3,5]-triazine-2,4-diamine, the two most common cyclic hydrogen bonding sticky sites, in a single core

et al. 2023

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“…The permeability and solubility of the novel salts–cocrystals of ACF showed improvement in physicochemical properties of the drug. Even though several examples of ternary cocrystals have been reported as discussed in the Introduction section, and recently, new quaternary cocrystal systems were also added, , the number of drug molecules for which ternary cocrystals have been crystallized and analyzed for physicochemical property modification is very few. − …”

Section: Introductionmentioning

confidence: 99%

Synthesis of Ternary Cocrystals, Salts, and Hydrates of Acefylline with Enhanced Dissolution and High Permeability

Allu

Garai

Чернышев

et al. 2022

Crystal Growth & Design

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Acefylline (ACF) is a stimulant xanthine derivative drug, which is formulated as a piperazine salt for the treatment of bronchial asthma. ACF falls under BCS class IV category of low solubility and poor permeability, which together limit the bioavailability and efficacy of the drug. In this work, ACF binary and ternary cocrystals, salts−cocrystals, and their polymorphs are synthesized by cocrystallization with several coformers. Two different methods were adopted for the supramolecular assembly of the ternary systems A.B.C: (1) first, binary adducts A.B or A.C were crystallized by grinding a slurry of the components in a suitable solvent and then C was added and grinding was continued; and (2) all three components were taken in a solvent slurry and ground together. The former method was found to be superior in affording the ternary salt/cocrystal. The role of laboratory seeding is implicated to explain the variation in crystallization results at different stages of the project. Crystal structures of the product's binary and ternary systems were solved by single-crystal X-ray diffraction and powder X-ray diffraction data for structure solution. The crystal structures show the recurrence of carboxylate−pyridinium and imidazole−acid heterosynthons in the binary and ternary adducts. The intermolecular interactions between ACF and the coformer are analyzed by Hirshfeld surfaces, 2D fingerprint plots, and an energy framework. The permeability of ACF increases in binary and ternary systems with selected coformers. The fast dissolution and high permeability of ACF-PIP make this salt an improved crystalline formulation of acefylline.

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Temperature‐Dependent Terahertz Spectra of Isonicotinamide in the Form I Studied Using the Quasi‐Harmonic Approximation

Sun

Lei

et al. 2022

ChemPhysChem

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Anharmonicity of molecular vibrational motions is closely associated with the thermal property of crystals. However, the origin of anharmonicity is still not fully understood. Lowfrequency vibrations, which are usually defined in the terahertz (THz) range, show excellent sensitivity to anharmonicity. In this work, anharmonicity of isonicotinamide in the form I was investigated by using temperature-dependent terahertz timedomain spectroscopy and the quasi-harmonic approximation (QHA) approach at PBE-D3 and PBE-MBD levels. Both DFT calculations suggest the variation of π-π stacking conformation dominates in the thermal expansion of the unit cell. Frequency shifts of the modes in THz range obtained by QHA approach are found to be qualitatively consistent with experimental observations, demonstrating QHA approach is a useful tool for the interpretation of frequency shifts of modes induced by temperature.

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Vibrational spectral and structural characterization of multicomponent ternary co-crystal formation within acetazolamide, nicotinamide and 2-pyridone

Cited by 24 publications

References 39 publications

Missing puzzle in crystal engineering: 2-pyridone and [1,3,5]-triazine-2,4-diamine, the two most common cyclic hydrogen bonding sticky sites, in a single core

Missing puzzle in crystal engineering: 2-pyridone and [1,3,5]-triazine-2,4-diamine, the two most common cyclic hydrogen bonding sticky sites, in a single core

Synthesis of Ternary Cocrystals, Salts, and Hydrates of Acefylline with Enhanced Dissolution and High Permeability

Temperature‐Dependent Terahertz Spectra of Isonicotinamide in the Form I Studied Using the Quasi‐Harmonic Approximation

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