TY  - JOUR
A1  - Bekö, Sándor L.
A1  - Alig, Edith
A1  - Schmidt, Martin Ulrich
A1  - Streek, Jacco van de
T1  - On the correlation between hydrogen bonding and melting points in the inositols
T2  - IUCrJ
N2  - Inositol, 1,2,3,4,5,6-hexahydroxycyclohexane, exists in nine stereoisomers with different crystal structures and melting points. In a previous paper on the relationship between the melting points of the inositols and the hydrogen-bonding patterns in their crystal structures [Simperler et al. (2006[Simperler, A., Watt, S. W., Bonnet, P. A., Jones, W. & Motherwell, W. D. S. (2006). CrystEngComm, 8, 589-600.]). CrystEngComm 8, 589], it was noted that although all inositol crystal structures known at that time contained 12 hydrogen bonds per molecule, their melting points span a large range of about 170 °C. Our preliminary investigations suggested that the highest melting point must be corrected for the effect of molecular symmetry, and that the three lowest melting points may need to be revised. This prompted a full investigation, with additional experiments on six of the nine inositols. Thirteen new phases were discovered; for all of these their crystal structures were examined. The crystal structures of eight ordered phases could be determined, of which seven were obtained from laboratory X-ray powder diffraction data. Five additional phases turned out to be rotator phases and only their unit cells could be determined. Two previously unknown melting points were measured, as well as most enthalpies of melting. Several previously reported melting points were shown to be solid-to-solid phase transitions or decomposition points. Our experiments have revealed a complex picture of phases, rotator phases and phase transitions, in which a simple correlation between melting points and hydrogen-bonding patterns is not feasible.
KW  - inositol
KW  - X-ray powder diffraction
KW  - melting point
KW  - rotator phase
KW  - polymorphism
Y1  - 2013
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/32368
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-323683
SN  - 2052-2525
N1  - This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence http://creativecommons.org/licenses/by/2.0/uk/legalcode , which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
VL  - 1
IS  - 1
SP  - 61
EP  - 73
PB  - International Union of Crystallography
CY  - Chester
ER  -