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Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening
Authors:
Sharmarke
Mohamed
(University of Reading)
,
Sarah
Barnett
(Diamond Light Source)
,
Derek
Tocher
(University College London)
,
Sarah
Price
(University College London)
,
Kenneth
Shankland
(ISIS Facility)
,
Charlotte
Leech
(ISIS Facility)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Crystengcomm
, VOL 10 (4)
, PAGES 399-404
State:
Published (Approved)
Published:
January 2008
Abstract: A combined computational and experimental polymorph search was undertaken to establish the crystal forms of 7-fluoroisatin, a simple molecule with no reported crystal structures, to evaluate the value of crystal structure prediction studies as an aid to solid form discovery. Three polymorphs were found in a manual crystallisation screen, as well as two solvates. Form I (P21/c, Z? = 1), found from the majority of solvent evaporation experiments, corresponded to the most stable form in the computational search of Z? = 1 structures. Form III (P21/a, Z? = 2) is probably a metastable form, which was only found concomitantly with form I, and has the same dimeric R22(8) hydrogen bonding motif as form I and the majority of the computed low energy structures. However, the most thermodynamically stable polymorph, form II (P
Subject Areas:
Chemistry
Technical Areas: