Abstract
The crystal structure of cycloundecylmethyl 1naphthylcarbamate is ordered at 120 K and the eleven-membered ring exhibits the [12323] conformation of cycloundecane with C--C(sp3)--C angles enlarged beyond tetrahedral, 112.1-118.4(3) °. The crystal structure is disordered at 293 K in the region occupied by the eleven-membered ring and molecular-mechanics calculations establish that the major component of the conformational mixture has the [335] cycloundecane conformation. X-ray studies at 293 K before and after cooling a crystal to 120 K for ca 120 h confirmed that the order-disorder transformation is reversible. The [12323]2[335] conformational interconversion has been detected previously for cycloundecane in solution. C23H31NO2, M, = 353.54, monoclinic, P21/c, Z = 4, A(Cu Ka) = 15418 ,~, F(000) = 768. At 293 K, a = 8-789(3), b=26-393(4), c=9237(2) A, fl= 107.33 (2) °, 1/= 2045 (1)/~3, Dx = 1.15 Mg m -3, /.t. = 0-57 mm-I, R = 0.079 for 2288 independent reflections with I > 25tr(/); a = 8792 (2), b =
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