High methane formation during the temperature-programmed

J . Am. Chem. SOC.1981,103,217-219

217

Table 11. Atomic Coordinates of All Atoms of 5 atom

01 02 03

a

c2 c3 c4 c5 C6 c7 C8 c9 c10 c11 c12 C13 C14

Y

X

0.03852 0.14304 -0.03582 0.27045 0.34844 0.43765 0.44407 0.39317 0.30576 0.22097 0.16294 0.11791 0.17293 0.26353 0.21171 0.12150 0.03133

(7) (8) (7) (9) (10) (10) (10) (10) (11) (11) (10) (9) (9) (10) (10) (10) (10)

z

0.4133 0.4961 0.3388 0.3823 0.3901 0.4069 0.3108 0.3249 0.2299 0.2788 0.3592 0.2935 0.3224 0.4996 0.4873 0.4081 0.3460

0.1997 (2) --0.01 1 0 (2) 0.4425 (2) 0.2676 (2) 0.1358 (2) 0.2412 (3) 0.3907 (2) 0.5668 (2) 0.6027 (2) 0.6731 (2) 0.5608 (2) 0.3912 (2) 0.2198 (2) 0.3690 (2) 0.5115 (2) 0.1182 (2) 0.3558 (2)

(1) (1) (1) (1) (2) (2) (2) (2) (2) (2) (2) (1) (1) (1) (1) (1) (2)

Thermal anisotropic refinement was applied to all nonhydrogen atoms. The positions of all hydrogen atoms were calculated and refined by full-matrix least-squares analysis. The R factor for the structure was 0.037. Figure 1 is an ORTEP drawing of 5 with all hydrogens except H-1 omitted for clarity. Table I lists the C-C and C-0 bond lengths and the associated bond angles and Table I1 lists the atomic coordinates of all atoms. As can be seen from Table I, the effect of the internal hydrogen is to significantly distort the six-carbon chain which reaches from one side of the cyclohexene ring to the other. This distortion is reflected both in modified bond angles and slightly elongated C-C bond lengths. Of special interest are the C1-C2-C3 and c6-c7