Literature DB >> 21475750

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids.

Doris E Braun1, Panagiotis G Karamertzanis, Sarah L Price.   

Abstract

A study of two dihydroxybenzoic acid isomers shows that computational methods can be used to predict hydrate formation, the compound:water ratio and hydrate crystal structures. The calculations also help identify a novel hydrate found in the solid form screening that validates this study. © The Royal Society of Chemistry 2011

Entities:  

Year:  2011        PMID： 21475750      PMCID： PMC3175531          DOI： 10.1039/c1cc10762c

Source DB:  PubMed          Journal:  Chem Commun (Camb)        ISSN： 1359-7345            Impact factor:   6.222


  14 in total

Review 1.  The computational prediction of pharmaceutical crystal structures and polymorphism.

Authors:  Sarah L Price
Journal:  Adv Drug Deliv Rev       Date:  2004-02-23       Impact factor: 15.470

2.  Predicting stoichiometry and structure of solvates.

Authors:  Aurora J Cruz-Cabeza; Shyam Karki; László Fábián; Tomislav Friscić; Graeme M Day; William Jones
Journal:  Chem Commun (Camb)       Date:  2010-02-26       Impact factor: 6.222

3.  Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine.

Authors:  Timothy G Cooper; Katarzyna E Hejczyk; William Jones; Graeme M Day
Journal:  J Chem Theory Comput       Date:  2008-10-14       Impact factor: 6.006

4.  Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals.

Authors:  Aurora J Cruz Cabeza; Graeme M Day; W D Samuel Motherwell; William Jones
Journal:  J Am Chem Soc       Date:  2006-11-15       Impact factor: 15.419

5.  Structure calculation of an elastic hydrogel from sonication of rigid small molecule components.

Authors:  Kirsty M Anderson; Graeme M Day; Martin J Paterson; Peter Byrne; Nigel Clarke; Jonathan W Steed
Journal:  Angew Chem Int Ed Engl       Date:  2008       Impact factor: 15.336

6.  Challenges of crystal structure prediction of diastereomeric salt pairs.

Authors:  Panagiotis G Karamertzanis; Sarah L Price
Journal:  J Phys Chem B       Date:  2005-09-15       Impact factor: 2.991

7.  Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.

Authors:  Sarah L Price; Maurice Leslie; Gareth W A Welch; Matthew Habgood; Louise S Price; Panagiotis G Karamertzanis; Graeme M Day
Journal:  Phys Chem Chem Phys       Date:  2010-07-07       Impact factor: 3.676

8.  Toward the Prediction of Organic Hydrate Crystal Structures.

Authors:  Ashley T Hulme; Sarah L Price
Journal:  J Chem Theory Comput       Date:  2007-07       Impact factor: 6.006

9.  Toward the computational design of diastereomeric resolving agents: an experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives.

Authors:  Panagiotis G Karamertzanis; Parathy R Anandamanoharan; Phillipe Fernandes; Peter W Cains; Martin Vickers; Derek A Tocher; Alastair J Florence; Sarah L Price
Journal:  J Phys Chem B       Date:  2007-04-19       Impact factor: 2.991

10.  Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be?

Authors:  Doris E Braun; Panagiotis G Karamertzanis; Jean-Baptiste Arlin; Alastair J Florence; Volker Kahlenberg; Derek A Tocher; Ulrich J Griesser; Sarah L Price
Journal:  Cryst Growth Des       Date:  2010-11-30       Impact factor: 4.076
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  14 in total

1.  Solid state forms of 4-aminoquinaldine - From void structures with and without solvent inclusion to close packing.

Authors:  Doris E Braun; Thomas Gelbrich; Volker Kahlenberg; Ulrich J Griesser
Journal:  CrystEngComm       Date:  2015-03-28       Impact factor: 3.545

2.  The complexity of hydration of phloroglucinol: a comprehensive structural and thermodynamic characterization.

Authors:  Doris E Braun; Derek A Tocher; Sarah L Price; Ulrich J Griesser
Journal:  J Phys Chem B       Date:  2012-03-23       Impact factor: 2.991

3.  Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate.

Authors:  Doris E Braun; Rajni M Bhardwaj; Jean-Baptiste Arlin; Alastair J Florence; Volker Kahlenberg; Ulrich J Griesser; Derek A Tocher; Sarah L Price
Journal:  Cryst Growth Des       Date:  2013-07-24       Impact factor: 4.076

4.  Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

Authors:  David A Bardwell; Claire S Adjiman; Yelena A Arnautova; Ekaterina Bartashevich; Stephan X M Boerrigter; Doris E Braun; Aurora J Cruz-Cabeza; Graeme M Day; Raffaele G Della Valle; Gautam R Desiraju; Bouke P van Eijck; Julio C Facelli; Marta B Ferraro; Damian Grillo; Matthew Habgood; Detlef W M Hofmann; Fridolin Hofmann; K V Jovan Jose; Panagiotis G Karamertzanis; Andrei V Kazantsev; John Kendrick; Liudmila N Kuleshova; Frank J J Leusen; Andrey V Maleev; Alston J Misquitta; Sharmarke Mohamed; Richard J Needs; Marcus A Neumann; Denis Nikylov; Anita M Orendt; Rumpa Pal; Constantinos C Pantelides; Chris J Pickard; Louise S Price; Sarah L Price; Harold A Scheraga; Jacco van de Streek; Tejender S Thakur; Siddharth Tiwari; Elisabetta Venuti; Ilia K Zhitkov
Journal:  Acta Crystallogr B       Date:  2011-11-17

5.  Navigating the Waters of Unconventional Crystalline Hydrates.

Authors:  Doris E Braun; Lien H Koztecki; Jennifer A McMahon; Sarah L Price; Susan M Reutzel-Edens
Journal:  Mol Pharm       Date:  2015-06-30       Impact factor: 4.939

6.  Towards an understanding of the propensity for crystalline hydrate formation by molecular compounds.

Authors:  Alankriti Bajpai; Hayley S Scott; Tony Pham; Kai-Jie Chen; Brian Space; Matteo Lusi; Miranda L Perry; Michael J Zaworotko
Journal:  IUCrJ       Date:  2016-10-18       Impact factor: 4.769

7.  Why do Hydrates (Solvates) Form in Small Neutral Organic Molecules? Exploring the Crystal Form Landscapes of the Alkaloids Brucine and Strychnine.

Authors:  Doris E Braun; Ulrich J Griesser
Journal:  Cryst Growth Des       Date:  2016-11-02       Impact factor: 4.076

8.  Complex Polymorphic System of Gallic Acid-Five Monohydrates, Three Anhydrates, and over 20 Solvates.

Authors:  Doris E Braun; Rajni M Bhardwaj; Alastair J Florence; Derek A Tocher; Sarah L Price
Journal:  Cryst Growth Des       Date:  2012-11-27       Impact factor: 4.076

9.  Insights into hydrate formation and stability of morphinanes from a combination of experimental and computational approaches.

Authors:  Doris E Braun; Thomas Gelbrich; Volker Kahlenberg; Ulrich J Griesser
Journal:  Mol Pharm       Date:  2014-08-01       Impact factor: 4.939

10.  Structural Properties, Order-Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms.

Authors:  Doris E Braun; Karol P Nartowski; Yaroslav Z Khimyak; Kenneth R Morris; Stephen R Byrn; Ulrich J Griesser
Journal:  Mol Pharm       Date:  2016-01-25       Impact factor: 4.939
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