Acta Crystallographica Section C

Crystal Structure Communications

Volume 64, Part 12 (December 2008)

organic compounds

ln3116 scheme

Acta Cryst. (2008). C64, o649-o652 [ doi:10.1107/S0108270108037086 ]

The absolute configuration of 1-epialexine hemihydrate

A. L. Thompson, D. J. Watkin, Z. A. Gal, L. Jones, J. Hollinshead, S. F. Jenkinson, G. W. J. Fleet and R. J. Nash

Abstract: The absolute and relative configurations of 1-epialexine are established by X-ray crystallographic analysis, giving (1S,2R,3R,7S,7aS)-1,2,7-trihydroxy-3-(hydroxymethyl)pyrrolizidine. The compound crystallizes as the hemihydrate C₈H₁₅NO₄·0.5H₂O, with hydrogen bonds holding the water molecule in a hydrophilic pocket between epialexine bilayers. In addition, a comparison was made between results obtained from examination of the Bijvoet pairs from data sets collected using molybdenum and copper radiation.

Formula: C₈H₁₅NO₄·0.5H₂O


	Structure factor file (CIF format) (97.5 kbytes) [ doi:10.1107/S0108270108037086/ln3116Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (86.5 kbytes) [ doi:10.1107/S0108270108037086/ln3116IIsup3.hkl ] Contains datablock I-OxDiffGeminiMo

	Structure factor file (CIF format) (99.0 kbytes) [ doi:10.1107/S0108270108037086/ln3116IVsup5.hkl ] Contains datablock I-NoniusKCCD2

	Structure factor file (CIF format) (74.3 kbytes) [ doi:10.1107/S0108270108037086/ln3116IIIsup4.hkl ] Contains datablock I-OxDiffGeminiCu

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