ISSN:
1573-1111
Keywords:
Crystal structure
;
X-ray crystallography
;
H-bond
;
dianilinegossypol
;
α- and β-phase of the host–guest complex
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Crystal structures of the α- and β-phase inclusion complexes of dianilinegossypol with acetone obtained at 20° and 30 °C, respectively, have been determined by X-ray structure analysis. Crystal data of the α-phase complex are: C42H40O6N2⋅2C3H6O, orthorhombic, space group Pccn, a = 29.501(9), b = 10.866(2), c = 13.756(3) Å, V = 4409(1) Å3, Z = 4, D x = 1.18 g cm-3. The structure has been refined to a final R value of 0.117 for 1401 observed reflections. The host–guest ratio for the β-phase complex is the same (1 : 2) and the crystals are monoclinic, space group C2/c, a = 28.352(6), b = 11.836(2), c = 13.196(1) Å, β = 93.05(1)°, V = 4422(2) Å3, Z = 4, D x =1.18 g cm-3. The structure has been refined to a final R value of 0.077 for 1414 observed reflections. In both phases molecules of dianilinegossypol form hydrogen-bondedribbons by O(4)–-H⋅O(3) H-bonds. Phases are determined by the same structural motif. In the β-phase complex the cages are in the form of prisms but in the α-phase clathrate they undergo a modification by shrinking in two directions and widening in one. Molecules of acetone are hydrogen bonded to the host molecules via aO(1)–-H⋅O(G) bond and are accommodated in cavities for both complexes, i.e. both phases are cryptate-type inclusion complexes. Supplementary data relevant to this publicationhave been deposited with the British Library,No. SUP 82227 (24 pages).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1007933312794
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