Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods and the Monte Carlo method
Y. Tanahashi et al., Ab initio structure determination of monoclinic 2,2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods and the Monte Carlo method, ACT CRYST B, 57, 2001, pp. 184-189
The crystal structure of 2,2-dihydroxymethylbutanoic acid (C6H12O4) in mono
clinic form has been determined ab initio from synchrotron radiation powder
diffraction data. Two O and five C atoms were first derived by direct meth
ods. Two missing O atoms and one C atom were found by the Monte Carlo metho
d without applying constraint to their relative positions. Positional and i
sotropic displacement parameters of these non-H atoms were refined by the R
ietveld method. Molecules are linked by hydrogen bonds and they make sheetl
ike networks running parallel to the (010) plane. The Monte Carlo method is
demonstrated to be a powerful tool for finding missing atoms in partially
solved structure.