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5-Butyl-5-ethylbarbituric acid: A phase transition at low temperature

Lookup NU author(s): Gary Nichol, Professor William Clegg

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Abstract

The room-temperature crystal structure of 5-butyl-5-ethyl-barbituric acid (generally known as butobarbitone), C10H16-N 2O3, was reported in space group C2/c [Bideau (1971). C. R. Acad. Sci. Paris Ser. C, 272, 757-760]. A redetermination at 120 K using synchrotron radiation shows the space group at this temperature to be P2 1/n and not C2/c. There are two crystallographically independent molecules in the asymmetric unit, but no solvent. Reported issues concerning possible disorder of the molecule are addressed; the butyl substituent of one of the molecules adopts an unusual conformation in being not fully extended. A subsequent re-collection at room temperature shows that the space group is indeed C2/c (A2/a with the axes selected in this report), and so the crystal structure undergoes a phase change upon cooling to 120 K. © 2005 International Union of Crystallography.

Publication metadata

Author(s): Nichol GS, Clegg W

Publication type: Article

Publication status: Published

Journal: Acta Crystallographica Section C: Crystal Structure Communications

Year: 2005

Volume: 61

Issue: 5

Pages: o297-o299

Print publication date: 01/05/2005

ISSN (print): 0108-2701

ISSN (electronic): 1600-5759

Publisher: Wiley

URL: http://dx.doi.org/10.1107/S0108270105008486

DOI: 10.1107/S0108270105008486

PubMed id: 15876720

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