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5-Butyl-5-ethylbarbituric acid: a phase transition at low temperature.
- Source :
-
Acta crystallographica. Section C, Crystal structure communications [Acta Crystallogr C] 2005 May; Vol. 61 (Pt 5), pp. o297-9. Date of Electronic Publication: 2005 Apr 23. - Publication Year :
- 2005
-
Abstract
- The room-temperature crystal structure of 5-butyl-5-ethylbarbituric acid (generally known as butobarbitone), C10H16N2O3, 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.
Details
- Language :
- English
- ISSN :
- 0108-2701
- Volume :
- 61
- Issue :
- Pt 5
- Database :
- MEDLINE
- Journal :
- Acta crystallographica. Section C, Crystal structure communications
- Publication Type :
- Academic Journal
- Accession number :
- 15876720
- Full Text :
- https://doi.org/10.1107/S0108270105008486