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Application of the method CORDAL based on the combination of the convolution molecule method and the residual analysis to the structure determination of 3‐dehydro gibberellin A 3
Author(s) -
Kutschabsky L.,
Reck G.,
Kulpe S.,
Höhne E.
Publication year - 1975
Publication title -
kristall und technik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0023-4753
DOI - 10.1002/crat.19750100706
Subject(s) - intramolecular force , residual , convolution (computer science) , molecule , crystal structure , chemistry , crystal (programming language) , solid state , resolution (logic) , mathematics , materials science , crystallography , stereochemistry , algorithm , computer science , organic chemistry , artificial intelligence , artificial neural network , programming language
Abstract In connection with studies of the solid state photolysis the crystal and molecular structure of 3‐dehydro gibberellin A 3 was determined by X‐ray analysis. The final discrepancy factor R was 0.078. The packing of the molecules in the crystal explains the preference of intramolecular photoaromatization in contrast to the topophotodimerisation of the corresponding methylester upon UV‐irradiation. In this structure determination the method CORDAL, based on the combination of the convolution molecule method by Hoppe and Paulus and the residual analysis, was applied successfully.