Ab initio structure determination of monoclinic 2, 2-dihydroxymethylbutanoic acid from synchrotron radiation powder diffraction data: combined use of direct methods …

Y Tanahashi, H Nakamura, S Yamazaki…

Index: Tanahashi, Yusaku; Nakamura, Hisayoshi; Yamazaki, Satoru; Kojima, Yuko; Saito, Hideshi; Ida, Takashi; Toraya, Hideo Acta Crystallographica Section B: Structural Science, 2001 , vol. 57, # 2 p. 184 - 189

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Citation Number: 22

Abstract

The crystal structure of 2, 2-dihydroxymethylbutanoic acid (C6H12O4) in monoclinic form has been determined ab initio from synchrotron radiation powder diffraction data. Two O and five C atoms were first derived by direct methods. Two missing O atoms and one C atom were found by the Monte Carlo method without applying constraint to their relative positions. Positional and isotropic displacement parameters of these non-H atoms were refined by ...