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

被引：91

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

页码：5443 / 5445

页数：3

共 29 条

[1] Structure calculation of an elastic hydrogel from sonication of rigid small molecule components
Anderson, Kirsty M.
Day, Graeme M.
Paterson, Martin J.
Byrne, Peter
Clarke, Nigel
Steed, Jonathan W.
[J]. 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?
Braun, Doris E.
Karamertzanis, Panagiotis G.
Arlin, Jean-Baptiste
Florence, Alastair J.
Kahlenberg, Volker
Tocher, Derek A.
Griesser, Ulrich J.
Price, Sarah L.
[J]. 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
Cabeza, Aurora J. Cruz
Day, Graeme M.
Motherwell, W. D. Samuel
Jones, William
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2006, 128 (45) : 14466 - 14467
[6] COMPACK:: a program for identifying crystal structure similarity using distances
Chisholm, JA
Motherwell, S
[J]. 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
Cooper, Timothy G.
Hejczyk, Katarzyna E.
Jones, William
Day, Graeme M.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2008, 4 (10) : 1795 - 1805
[8] Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes
Cruz-Cabeza, Aurora J.
Day, Graeme M.
Jones, William
[J]. CHEMISTRY-A EUROPEAN JOURNAL, 2008, 14 (29) : 8830 - 8836
[9] Predicting stoichiometry and structure of solvates
Cruz-Cabeza, Aurora J.
Karki, Shyam
Fabian, Laszlo
Friscic, Tomislav
Day, Graeme M.
Jones, William
[J]. 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
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
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2009, 65 : 107 - 125

← 1 2 3 →