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The structure of the ergoline derivative 1,1-Diethyl-3-[(2R,3R,5R,8S,10S)-2,3-dihydro-2,6-dimethyl-8-ergolinyl]-urea has been determined by X-ray single crystal diffraction at three temperatures: 295, 50 and 15 K. Large displacement parameters of the diethyl-urea side group atoms cause rather improper bond distances at room temperature which, after cooling, adopt normal values. An inspection of the displacement parameters expressed in  U  eq 's, shows that even the temperature reduction from 50 to 15 K causes an average decrease of  U  eq 's by 33%. At room temperature, the individual displacement parameters depend strongly on the atomic distances from the molecular center of gravity. This dependence disappears almost completely at 15 K.

zeitschrift für kristallographie - crystalline materials

Struktur des Ergolinderivats 1,1-Diethyl-3-[(2R,3R,5R,8S,10S)-2,3-dihydro-2,6-dimethyl-8-ergolinyl]-harnstoff bei drei verschiedenen Temperaturen: 295 K, 50 K und 15 K