Topochemistry. Part XXI. The crystal and molecular structures of trans,trans-sorbamide

Abstract

The crystal structure of trans,trans-sorbamide has been solved from 1380 three-dimensional counter data (Cu K_α radiation), corrected for absorption, and refined by a least-squares method with anisotropic temperature factors of all but the hydrogen atoms. The “final” agreement factors were r= 0·009, R= 0·046 and 0·045, including and excluding |F_c| > kF_t, respectively. The e.s.d. of heavy-atom and hydrogen co-ordinates are estimated as 0·002 and 0·03 Å, respectively. A rigid-body analysis of the molecule has been carried out, and the bond lengths have been corrected accordingly. The molecular dimensions and the packing arrangement are discussed.