Topochemistry. Part XXI. The crystal and molecular structures of trans,trans-sorbamide
Journal of the Chemical Society B: Physical Organic Pub Date: DOI: 10.1039/J29670000297
Abstract
The crystal structure of trans,trans-sorbamide has been solved from 1380 three-dimensional counter data (Cu Kα 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 |Fc| > kFt, respectively. The e.s.d. of heavy-atom and hydrogen co-ordinates are estimated as 0·002 and 0·03 ?, 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.
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Journal Name:Journal of the Chemical Society B: Physical Organic
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CAS no.: 89640-58-4