Structure of diethylmalonic acid

Abstract

Abstract. C7H1204, Mr= 160.17, monoclinic, P2, a=7.338(1), b= 10.626(1), c= 11.237(,2)A, fl= 93.47 (1) °, V= 874.6 (2) A s, Z = 4, Ox= 1.22gcm -3, ~,(CuKa)=1.54180]k, #=9.7cm -~, F(000)=344, T=291K, R=0.038 for 1431 observed reflections. The asymmetric unit contains two independent molecules linked by two intermolecular hydrogen bonds. The two carboxylic groups are rotated by 79 ° and give extensive zigzag chains along the c axis.

Efficient Deuterium–Carbon REDOR NMR Spectroscopy

“…To calculate the three-spin REDOR decay curves as a function of , all molecular simulation parameters, i.e., distances and polar angle D 1,2 , were deduced a priori from the torsional constraint. The C1/ 2-C3-C4 -C5 single bond lengths as well as fixed bond angles were taken from related crystal data of diethylmalonic acid (46). This strategy might be applied to 2 H-13 C REDOR experiments on C ␤ -deuterated peptides to determine the dihedral angles and ⌿ based on expected bond lengths in peptide backbones.…”