The crystal and molecular structure of dimethylglyoxal bisguanylhydrazone dihydrochloride dihydrate, C6H14N8.2HCl.2H2O
1972; International Union of Crystallography; Volume: 28; Issue: 5 Linguagem: Inglês
10.1107/s0567740872004315
ISSN1600-8650
AutoresJ. W. Edmonds, Walter C. Hamilton,
Tópico(s)Computational Drug Discovery Methods
Resumohas, in contrast to the monomethyl compound, no activity toward human acute myelocytic leukemia. The crystal and molecular structure of the crystalline dihydrochloride dihydrate, C6H14N 8. 2HCI. 2H20, has been determined by X-ray diffraction. The salt crystallizes in the monoclinic space group P21/c (C~h); a= 5.799 (4), b = 9.239 (8), c= 14.447 (12) A, fl= 113.98 (3)°; Z= 2; D~ = 1.432 and Dm= 1 44 (1) g.cm -3. Data were collected on a Picker automated four-circle diffractometer, employing 0-20 scans with a scintillation counter and crystal-monochromated Mo K~ radiation (2=0.71069 /~,). A combination of Patterson and direct-method techniques revealed the positions of all nonhydrogen atoms; the final structure (including hydrogen atoms) was refined by full-matrix least-squares analysis to an R of 0-055 (Rw=0045). The structure consists of planar dipositive C6H~6N8 2+ ions hydrogen-bonded to both CIand H20. The dominant interaction found in the monomethyl compound, an interaction involving rc-orbitals on adjacent parallel molecules, is less pronounced in the dimethyl structure. The mean interplanar spacing for the latter is 3.40 A compared with 3.19 A in the monomethyl structure.
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