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Molecular conformation determination in unknown crystal structures by Patterson methods
Author(s) -
Wilson C. C.
Publication year - 1990
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889889012392
Subject(s) - orientation (vector space) , reciprocal , crystal structure , rotation (mathematics) , crystallography , reciprocal lattice , crystal (programming language) , chemistry , molecular conformation , molecule , physics , computer science , artificial intelligence , mathematics , geometry , optics , diffraction , philosophy , linguistics , programming language , organic chemistry
A technique is described by which the conformation of a flexible molecular fragment can be obtained when some information is available on the orientation of part of the structure. Using calculations based on the reciprocal‐space rotation function, it is found to be possible to determine the preferred conformation of the relevant group in an unknown crystal structure when merely orientational and not translational (positional) information is available. In structures where this conformation is the main interest, important chemical information is thus extracted.