Acta Crystallographica Section C

Crystal Structure Communications

Volume 62, Part 4 (April 2006)

organic compounds

gz1028 scheme

Acta Cryst. (2006). C62, o203-o207 [ doi:10.1107/S0108270106005944 ]

Two pseudopolymorphic hydrates of brucine: brucine-water (1/4) and brucine-water (1/5.25) at 130 K

G. Smith, U. D. Wermuth, P. C. Healy and J. M. White

Abstract: The structures of two pseudopolymorphic hydrates of brucine, C₂₃H₂₆N₂O₄·4H₂O, (I), and C₂₃H₂₆N₂O₄·5.25H₂O, (II), have been determined at 130 K. In both (I) and (II) (which has two independent brucine molecules together with 10.5 water molecules of solvation in the asymmetric unit), the brucine molecules form head-to-tail sheet substructures, which associate with the water molecules in the interstitial cavities through hydrogen-bonding associations and, together with water-water associations, give three-dimensional framework structures.

Formula: C₂₃H₂₆N₂O₄·4H₂O and C₂₃H₂₆N₂O₄·5.25H₂O


	Structure factor file (CIF format) (198.5 kbytes) [ doi:10.1107/S0108270106005944/gz1028Isup2.hkl ] Contains datablock I

	Structure factor file (CIF format) (356.0 kbytes) [ doi:10.1107/S0108270106005944/gz1028IIsup3.hkl ] Contains datablock jmwgs84_revised_file

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