Acta Cryst. (2007). B63, 111-117 [ doi:10.1107/S010876810603477X ]
Abstract: Ethyl propionate, C5H10O2 (m.p. 199 K), has been in-situ pressure-frozen and its structure determined at 1.34, 1.98 and 2.45 GPa. The crystal structure of the new high-pressure phase (denoted ![[beta]](/logos/entities/beta_rmgif.gif)
) is different from phase ![[alpha]](/logos/entities/alpha_rmgif.gif)
obtained by lowering the temperature. The freezing pressure of ethyl propionate at 296 K is 1.03 GPa. The molecule assumes an extended chain s-trans-trans-trans conformation, only slightly distorted from planarity. The closest intermolecular contacts in both phases are formed between carbonyl O and methyl H atoms; however, the ethyl-group H atoms in phase form no contacts shorter than 2.58 Å. A considerable molecular volume difference of 24.2 Å3 between phases and can be rationalized in terms of degrees of freedom of molecules arranged into closely packed structures: the three degrees of freedom allowed for rearrangements of molecules confined to planar sheets in phase , but are not sufficient for obtaining a densely packed pattern.
Keywords: high pressure; disorder; polymorphism; in-situ crystallization; pressure freezing.
 |   Structure factor file (CIF format) (15.6 kbytes) |
| Structure factor file (CIF format) (14.0 kbytes) |
| Structure factor file (CIF format) (14.8 kbytes) |
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