Determination of molecular formula and stereoconfiguration of unique steroids by X-ray diffraction analysis.

Abstract

X-Ray diffraction analyses can determine chemical composition, molecular formula and stereoconfiguration and can provide geometric parameters with uncertainties for bond distances of the order of 0.01 A and for bond angles of the order of 1 degrees. These analyses are especially useful when the substance analyzed is present only in very small quantities and is of uncertain composition or molecular formula. Only one suitable crystal is required for the analysis to proceed. There are many instances in which such circumstances have prevailed in the diffraction analysis of steroids. Among the examples given here is a new type of natural plant hormone with profound growth-stimulating capabilities when applied in nanogram quantities per plant. The structure determination of this substance has greatly facilitated attempts to synthesize it and thereby to derive sufficient quantities for widespread testing.