Biomaterial Database

Structure of 6 beta,6'beta-bi(7 alpha-allyl-3-oxo-4-estren-17 beta-yl acetate). 1991

W L Duax, and J F Griffin, and P D Strong, and B Miller, and D N Kirk

Medical Foundation of Buffalo, Inc., NY 14203.

C46H62O6, Mr = 711.0, orthorhombic, P2(1)2(1)2(1), a = 20.187 (3), b = 22.004 (3), c = 9.180 (1) A, V = 4078 (2) A3, Z = 4, Dx = 1.16 g cm-3, lambda (Mo K alpha) = 0.71069 A, mu = 0.7 cm-1, F(000) = 1544, T = 295 K, R = 0.096 for 3894 unique observed reflections with Fo greater than 2 sigma(Fo). The title compound is a dimer connected by a single bound between C6 and C6' [bond length 1.560 (7) A]. The two steroid moieties are oriented beta-face to beta-face, head to head and lie in almost parallel planes (7.6 degrees), rotated by 45 degrees to one another. The two conformations of the identical portions of the dimer differ chiefly in the orientation of the allyl and acetate groups. C23' (acetate) and O3' form the shortest intermolecular contact less than 3.5 A; C...O = 3.35 (1) A.

UI	MeSH Term	Description	Entries
D004963	Estrenes	Unsaturated derivatives of the ESTRANES with methyl groups at carbon-13, with no carbon at carbon-10, and with no more than one carbon at carbon-17. They must contain one or more double bonds.	19-Norandrostenes,19 Norandrostenes
D000498	Allyl Compounds	Alkenes with the general formula H2C	Compounds, Allyl
D014961	X-Ray Diffraction	The scattering of x-rays by matter, especially crystals, with accompanying variation in intensity due to interference effects. Analysis of the crystal structure of materials is performed by passing x-rays through them and registering the diffraction image of the rays (CRYSTALLOGRAPHY, X-RAY). (From McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)	Xray Diffraction,Diffraction, X-Ray,Diffraction, Xray,Diffractions, X-Ray,Diffractions, Xray,X Ray Diffraction,X-Ray Diffractions,Xray Diffractions
D015394	Molecular Structure	The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds.	Structure, Molecular,Molecular Structures,Structures, Molecular