Journal of Applied Crystallography

Volume 36, Part 6 (December 2003)

J. Appl. Cryst. (2003). 36, 1464-1466 [doi:10.1107/S0021889803017825]

A standard local coordinate system for multipole refinements of the estrogen core structure

K. Kirschbaum, K. Poomani, D. A. Parrish, A. A. Pinkerton and E. Zhurova

Abstract: A comparative charge density study on a series of estrogen derivatives has been initiated. The study utilizes the Hansen-Coppens atom-centred multipole model to describe the valence electron density distribution. Direct comparison of the population parameters for each estrogen after the respective multipole refinements requires standardization of the atom-centred local coordinate systems. Such a standard coordinate system for the common estrogen core is reported, taking advantage of the shape of those multipoles which have the spatial characteristics of sp² and sp³ hybrid orbitals. Additionally, populating these principal multipoles at the beginning stage of the refinements improves the stability of these large highly correlated calculations.

Online 15 November 2003


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