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

被引：92

作者：

Braun, Doris E. ^{[1
]}

Karamertzanis, Panagiotis G. ^{[2
]}

Price, Sarah L. ^{[1
]}

机构：

[1] UCL, Dept Chem, London WC1H 0AJ, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem Engn, Ctr Proc Syst Engn, London SW7 2AZ, England

来源：

CHEMICAL COMMUNICATIONS | 2011年 / 47卷 / 19期

基金：

英国工程与自然科学研究理事会; 奥地利科学基金会;

关键词：

ENERGY LANDSCAPES; STOICHIOMETRY; POLYMORPHISM; COCRYSTALS; MOLECULES; ISOMERS;

D O I：

10.1039/c1cc10762c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

收藏

页码：5443 / 5445

页数：3

相关论文

共 29 条

[1] Structure calculation of an elastic hydrogel from sonication of rigid small molecule components [J].

Anderson, Kirsty M. ;

Day, Graeme M. ;

Paterson, Martin J. ;

Byrne, Peter ;

Clarke, Nigel ;

Steed, Jonathan W. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (06) :1058-1062

[2]

BARDWELL DA, 2011, ACTA CRYSTALLO UNPUB

[3] Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? [J].

Braun, Doris E. ;

Karamertzanis, Panagiotis G. ;

Arlin, Jean-Baptiste ;

Florence, Alastair J. ;

Kahlenberg, Volker ;

Tocher, Derek A. ;

Griesser, Ulrich J. ;

Price, Sarah L. .

CRYSTAL GROWTH & DESIGN, 2011, 11 (01) :210-220

[4]

Brittain H.G., 2009, Polymorphism in Pharmaceutical Solids

[5] Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals [J].

Cabeza, Aurora J. Cruz ;

Day, Graeme M. ;

Motherwell, W. D. Samuel ;

Jones, William .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (45) :14466-14467

[6] COMPACK:: a program for identifying crystal structure similarity using distances [J].

Chisholm, JA ;

Motherwell, S .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2005, 38 :228-231

[7] Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine [J].

Cooper, Timothy G. ;

Hejczyk, Katarzyna E. ;

Jones, William ;

Day, Graeme M. .

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (10) :1795-1805

[8] Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes [J].

Cruz-Cabeza, Aurora J. ;

Day, Graeme M. ;

Jones, William .

CHEMISTRY-A EUROPEAN JOURNAL, 2008, 14 (29) :8830-8836

[9] Predicting stoichiometry and structure of solvates [J].

Cruz-Cabeza, Aurora J. ;

Karki, Shyam ;

Fabian, Laszlo ;

Friscic, Tomislav ;

Day, Graeme M. ;

Jones, William .

CHEMICAL COMMUNICATIONS, 2010, 46 (13) :2224-2226

[10] Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test [J].

Day, Graeme M. ;

Cooper, Timothy G. ;

Cruz-Cabeza, Aurora J. ;

Hejczyk, Katarzyna E. ;

Ammon, Herman L. ;

Boerrigter, Stephan X. M. ;

Tan, Jeffrey S. ;

Della Valle, Raffaele G. ;

Venuti, Elisabetta ;

Jose, Jovan ;

Gadre, Shridhar R. ;

Desiraju, Gautam R. ;

Thakur, Tejender S. ;

van Eijck, Bouke P. ;

Facelli, Julio C. ;

Bazterra, Victor E. ;

Ferraro, Marta B. ;

Hofmann, Detlef W. M. ;

Neumann, Marcus A. ;

Leusen, Frank J. J. ;

Kendrick, John ;

Price, Sarah L. ;

Misquitta, Alston J. ;

Karamertzanis, Panagiotis G. ;

Welch, Gareth W. A. ;

Scheraga, Harold A. ;

Arnautova, Yelena A. ;

Schmidt, Martin U. ;

van de Streek, Jacco ;

Wolf, Alexandra K. ;

Schweizer, Bernd .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2009, 65 :107-125