Table 1. Crystal data and structure refinement for lobo002. Identification code lobo002 Empirical formula C10 H10 O2 Formula weight 162.18 Temperature 110(2) K Wavelength 1.54178 A Crystal system, space group Monoclinic, P2(1)/c Unit cell dimensions a = 7.0807(2) A alpha = 90 deg. b = 12.7320(4) A beta = 102.330(2) deg. c = 9.8149(3) A gamma = 90 deg. Volume 864.42(5) A^3 Z, Calculated density 4, 1.246 Mg/m^3 Absorption coefficient 0.700 mm^-1 F(000) 344 Crystal size 0.144 x 0.087 x 0.074 mm Theta range for data collection 5.776 to 75.270 deg. Limiting indices -8<=h<=8, -15<=k<=15, -12<=l<=12 Reflections collected / unique 10635 / 1759 [R(int) = 0.0514] Completeness to theta = 67.679 99.9 % Absorption correction Semi-empirical from equivalents Max. and min. transmission 0.7539 and 0.5137 Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 1759 / 0 / 149 Goodness-of-fit on F^2 1.096 Final R indices [I>2sigma(I)] R1 = 0.0556, wR2 = 0.1529 R indices (all data) R1 = 0.0597, wR2 = 0.1594 Extinction coefficient n/a Largest diff. peak and hole 0.317 and -0.434 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for lobo002. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ O(1) 343(1) 5869(1) 1686(1) 25(1) O(2) 5153(1) 6613(1) 3486(1) 24(1) C(1) 2004(2) 5878(1) 2706(1) 23(1) C(2) 1882(2) 5160(1) 3705(1) 27(1) C(3) 29(2) 4670(1) 3278(1) 29(1) C(4) -852(2) 5121(1) 2062(1) 26(1) C(5) -2768(2) 4985(1) 1110(2) 33(1) C(6) 3454(2) 6616(1) 2501(1) 23(1) C(7) 3531(2) 7348(1) 1508(1) 28(1) C(8) 5376(2) 7838(1) 1903(1) 28(1) C(9) 6318(2) 7373(1) 3094(1) 25(1) C(10) 8264(2) 7502(1) 3999(2) 32(1) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for lobo002. _____________________________________________________________ O(1)-C(1) 1.3726(14) O(1)-C(4) 1.3760(15) O(2)-C(6) 1.3735(14) O(2)-C(9) 1.3794(15) C(1)-C(2) 1.3564(17) C(1)-C(6) 1.4370(18) C(2)-C(3) 1.4318(18) C(2)-H(1) 1.014(17) C(3)-C(4) 1.3514(18) C(3)-H(2) 1.012(17) C(4)-C(5) 1.4836(18) C(5)-H(3) 0.980(19) C(5)-H(4) 0.943(19) C(5)-H(5) 1.03(2) C(6)-C(7) 1.3576(17) C(7)-C(8) 1.4246(19) C(7)-H(6) 1.010(19) C(8)-C(9) 1.3523(17) C(8)-H(7) 0.994(19) C(9)-C(10) 1.4805(18) C(10)-H(8) 0.97(2) C(10)-H(9) 0.99(2) C(10)-H(10) 1.00(2) C(1)-O(1)-C(4) 106.90(9) C(6)-O(2)-C(9) 106.71(9) C(2)-C(1)-O(1) 110.14(10) C(2)-C(1)-C(6) 134.43(12) O(1)-C(1)-C(6) 115.43(10) C(1)-C(2)-C(3) 106.17(11) C(1)-C(2)-H(1) 125.0(10) C(3)-C(2)-H(1) 128.8(10) C(4)-C(3)-C(2) 107.15(12) C(4)-C(3)-H(2) 125.3(10) C(2)-C(3)-H(2) 127.5(10) C(3)-C(4)-O(1) 109.65(11) C(3)-C(4)-C(5) 133.99(13) O(1)-C(4)-C(5) 116.36(11) C(4)-C(5)-H(3) 112.3(11) C(4)-C(5)-H(4) 111.5(12) H(3)-C(5)-H(4) 105.5(16) C(4)-C(5)-H(5) 109.4(11) H(3)-C(5)-H(5) 105.7(15) H(4)-C(5)-H(5) 112.3(16) C(7)-C(6)-O(2) 110.11(11) C(7)-C(6)-C(1) 133.56(12) O(2)-C(6)-C(1) 116.34(10) C(6)-C(7)-C(8) 106.31(12) C(6)-C(7)-H(6) 124.4(11) C(8)-C(7)-H(6) 129.3(11) C(9)-C(8)-C(7) 107.33(11) C(9)-C(8)-H(7) 122.8(11) C(7)-C(8)-H(7) 129.7(11) C(8)-C(9)-O(2) 109.53(11) C(8)-C(9)-C(10) 134.01(12) O(2)-C(9)-C(10) 116.45(11) C(9)-C(10)-H(8) 108.8(12) C(9)-C(10)-H(9) 111.1(12) H(8)-C(10)-H(9) 108.9(16) C(9)-C(10)-H(10) 107.9(11) H(8)-C(10)-H(10) 108.9(16) H(9)-C(10)-H(10) 111.1(16) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 4. Anisotropic displacement parameters (A^2 x 10^3) for lobo002. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] _______________________________________________________________________ U11 U22 U33 U23 U13 U12 _______________________________________________________________________ O(1) 19(1) 28(1) 27(1) -1(1) 1(1) -1(1) O(2) 20(1) 27(1) 25(1) -1(1) 1(1) -2(1) C(1) 18(1) 24(1) 26(1) -3(1) 2(1) 2(1) C(2) 23(1) 27(1) 30(1) 1(1) 3(1) 3(1) C(3) 28(1) 26(1) 34(1) 1(1) 6(1) -1(1) C(4) 21(1) 25(1) 31(1) -5(1) 6(1) -2(1) C(5) 24(1) 38(1) 36(1) -8(1) 3(1) -5(1) C(6) 19(1) 24(1) 26(1) -3(1) 2(1) 2(1) C(7) 25(1) 27(1) 30(1) 2(1) 2(1) 2(1) C(8) 27(1) 25(1) 33(1) 1(1) 5(1) -2(1) C(9) 22(1) 25(1) 29(1) -4(1) 6(1) -2(1) C(10) 23(1) 36(1) 34(1) -4(1) 2(1) -6(1) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for lobo002. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 2940(30) 5005(14) 4552(17) 37(4) H(2) -550(20) 4104(14) 3786(17) 34(4) H(3) -3530(30) 4428(16) 1421(18) 45(5) H(4) -2640(30) 4786(16) 210(20) 55(6) H(5) -3560(30) 5661(16) 1103(19) 49(5) H(6) 2440(30) 7499(16) 685(19) 46(5) H(7) 5980(30) 8384(15) 1411(19) 44(5) H(8) 8930(30) 8065(17) 3630(20) 57(6) H(9) 8180(30) 7677(16) 4970(20) 52(5) H(10) 9000(30) 6831(16) 3967(19) 49(5) ________________________________________________________________ Table 6. Torsion angles [deg] for lobo002. ________________________________________________________________ C(4)-O(1)-C(1)-C(2) -0.07(13) C(4)-O(1)-C(1)-C(6) 179.87(9) O(1)-C(1)-C(2)-C(3) 0.20(14) C(6)-C(1)-C(2)-C(3) -179.72(13) C(1)-C(2)-C(3)-C(4) -0.26(15) C(2)-C(3)-C(4)-O(1) 0.23(14) C(2)-C(3)-C(4)-C(5) -178.76(14) C(1)-O(1)-C(4)-C(3) -0.10(13) C(1)-O(1)-C(4)-C(5) 179.08(10) C(9)-O(2)-C(6)-C(7) 0.33(13) C(9)-O(2)-C(6)-C(1) -179.75(9) C(2)-C(1)-C(6)-C(7) -178.13(13) O(1)-C(1)-C(6)-C(7) 1.9(2) C(2)-C(1)-C(6)-O(2) 2.0(2) O(1)-C(1)-C(6)-O(2) -177.96(8) O(2)-C(6)-C(7)-C(8) -0.63(14) C(1)-C(6)-C(7)-C(8) 179.46(13) C(6)-C(7)-C(8)-C(9) 0.70(14) C(7)-C(8)-C(9)-O(2) -0.51(14) C(7)-C(8)-C(9)-C(10) 178.36(13) C(6)-O(2)-C(9)-C(8) 0.13(13) C(6)-O(2)-C(9)-C(10) -178.96(10) ________________________________________________________________ Symmetry transformations used to generate equivalent atoms: