Hydration in Molecular CrystalsA Cambridge Structural Database Analysis

Gillon, Amy L.; Feeder, Neil; Davey, Roger J.; Storey, Richard

doi:10.1021/cg034088e

Cited by 172 publications

(155 citation statements)

References 54 publications

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“…But also carbonyl (C=O), ether (C-O-C) and hydroxyl (OH) groups increase the probability of water incorporation. From a test set containing 5,605 hydrate crystal structures, the majority incorporate the water molecules in a threefold hydrogen bonding pattern, in good agreement to earlier reports [13,20]. From a test set of 6,558 hydrate structures, Infantes et al [21] conclude that hydrate formation does not depend on the hydrogen bond donor/acceptor ratio but rather on the sum of all donor and acceptor groups in the host molecule and on the total polar surface area.…”

Section: Single Crystal X-ray Structures Of Hydratessupporting

confidence: 82%

“…In hydrates, the hydrogen bond lengths range from 1.5 to 2.7 Å with an angle ranging between 160 and 180° [13]. Although the strongest hydrogen bond has an angle of 180°, i.e., donor, hydrogen and acceptor are on a straight line, smaller angles are statistically favoured due to the increasing number of possible binding orientations (conic factor).…”

Section: Single Crystal X-ray Structures Of Hydratesmentioning

confidence: 99%

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X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates

Fucke

Steed

2010

Water

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A review. Diffraction methods are a powerful tool to investigate the crystal structure of organic compounds in general and their hydrates in particular. The laboratory standard technique of single crystal X-ray diffraction gives information about the molecular conformation, packing and hydrogen bonding in the crystal structure, while powder X-ray diffraction on bulk material can trace hydration/dehydration processes and phase transitions under non-ambient conditions. Neutron diffraction is a valuable complementary technique to X-ray diffraction and gives highly accurate hydrogen atom positions due to the interaction of the radiation with the atomic nuclei.Although not yet often applied to organic hydrates, neutron single crystal and neutron powder diffraction give precise structural data on hydrogen bonding networks which will help explain why hydrates form in the first place.

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Section: Single Crystal X-ray Structures Of Hydratessupporting

confidence: 82%

Section: Single Crystal X-ray Structures Of Hydratesmentioning

confidence: 99%

X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates

Fucke

Steed

2010

Water

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“…The propensity of a compound to form pseudopolymorphs is deemed to be relevant to molecular structures, hydrogen bonding ability and crystal packing (Khankari and Grant, 1995;Bingham et al, 2001;Infantes and Motherwell, 2002;Gillon et al, 2003). Multipoint recognition with strong and weak hydrogen bonds between solvent and solute molecules can facilitate the retention of organic solvents in crystals (Nangia and Desiraju, 1999).…”

Section: Introductionmentioning

confidence: 99%

Characterization and pseudopolymorphism of l-phenylalanine anhydrous and monohydrate forms

Lü¹,

Wang²,

Li³

et al. 2012

Afr. J. Pharm. Pharmacol.

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In this work, the preformulation study on the solid state characterization for the anhydrous form and the monohydrate form of L-phenylalanine has been initially conducted by the use of powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FTIR), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA) and microscopy. Meanwhile, the solubility of both forms and the transformation kinetics from anhydrous form to monohydrate form in different water/acetone mixtures were studied as well. The transformation rate can be prohibited by increasing temperature and reducing water content in the solvent mixtures. These results will contribute to a better understanding of drugs' pseudopolymorphism for pharmaceutical industry.

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“…Because the water molecule is small and able to form hydrogen bonds, it is easily incorporated into the crystalline lattice of drugs both occupying spaces and stabilizing the structure (Gillon et al, 2003).…”

Section: Polymorphism Definition and General Considerationsmentioning

confidence: 99%

Polymorphism: an evaluation of the potential risk to the quality of drug products from the Farmácia Popular Rede Própria

Santos

Reis

Jacon

et al. 2014

Braz. J. Pharm. Sci.

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Polymorphism in solids is a common phenomenon in drugs, which can lead to compromised quality due to changes in their physicochemical properties, particularly solubility, and, therefore, reduce bioavailability. Herein, a bibliographic survey was performed based on key issues and studies related to polymorphism in active pharmaceutical ingredient (APIs) present in medications from the Farmácia Popular Rede Própria. Polymorphism must be controlled to prevent possible ineffective therapy and/or improper dosage. Few mandatory tests for the identification and control of polymorphism in medications are currently available, which can result in serious public health concerns.Uniterms: Polymorphism. Medicines/quality control. Medicines/solubility. Medicines/bioavailability.O polimorfismo em sólidos é um fenômeno frequente em fármacos e pode levar a problemas na qualidade dos medicamentos por alterar suas propriedades físico-químicas, em especial a solubilidade e, consequentemente, a biodisponibilidade. Nesse trabalho realizou-se levantamento bibliográfico sobre os principais estudos e problemas relacionados ao polimorfismo em fármacos presentes nos medicamentos disponibilizados pela Farmácia Popular do Brasil. O polimorfismo deve ser controlado a fim de evitar possível ineficácia terapêutica e/ou dosagem inapropriada dos medicamentos. Destacamos que são poucos os ensaios obrigatórios para identificação e controle desse fenômeno em medicamentos, o que pode acarretar grande problema de saúde pública. Unitermos:Polimorfismo. Medicamentos/controle de qualidade. Medicamentos/solubilidade. Medicamentos/biodisponibilidade.

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Hydration in Molecular CrystalsA Cambridge Structural Database Analysis

Cited by 172 publications

References 54 publications

X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates

X-ray and Neutron Diffraction in the Study of Organic Crystalline Hydrates

Characterization and pseudopolymorphism of l-phenylalanine anhydrous and monohydrate forms

Polymorphism: an evaluation of the potential risk to the quality of drug products from the Farmácia Popular Rede Própria

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