Acta Crystallographica Section C

Crystal Structure Communications

Volume 63, Part 6 (June 2007)

organic compounds

 

The experimental library multipolar atom model refinement of L-aspartic acid

E. Bendeif and C. Jelsch

Abstract: The crystal structure of L-aspartic acid, C₄H₇NO₄, has been determined using two types of refinement, viz. the standard independent atom model (IAM) and the experimental library multipolar atom model (ELMAM). The ELMAM refinement shows a good improvement of the statistical indices compared with the IAM model, notably in terms of thermal displacement parameters and bond distances involving H atoms.

Formula: C₄H₇NO₄ and C₄H₇NO₄

	Structure factor file (CIF format) (34.7 kbytes) [ doi:10.1107/S0108270107021671/av3087I_ELMAMsup2.hkl ] Contains datablock I_ELMAM
	Structure factor file (CIF format) (34.7 kbytes) [ doi:10.1107/S0108270107021671/av3087I_IAMsup3.hkl ] Contains datablock I_IAM

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