Table 1. Crystal data and structure refinement for lobo001. Identification code lobo001 Empirical formula C12 H10 O6 Formula weight 250.20 Temperature 106(2) K Wavelength 0.71073 A Crystal system, space group Monoclinic, P2(1)/n Unit cell dimensions a = 3.7404(3) A alpha = 90 deg. b = 9.8818(9) A beta = 92.532(2) deg. c = 14.8004(12) A gamma = 90 deg. Volume 546.52(8) A^3 Z, Calculated density 2, 1.520 Mg/m^3 Absorption coefficient 0.124 mm^-1 F(000) 260 Crystal size 0.381 x 0.203 x 0.162 mm Theta range for data collection 2.479 to 35.083 deg. Limiting indices -6<=h<=6, -15<=k<=15, -23<=l<=23 Reflections collected / unique 15261 / 2396 [R(int) = 0.0208] Completeness to theta = 25.242 100.0 % Absorption correction Semi-empirical from equivalents Max. and min. transmission 0.7469 and 0.7065 Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 2396 / 0 / 102 Goodness-of-fit on F^2 1.021 Final R indices [I>2sigma(I)] R1 = 0.0398, wR2 = 0.1150 R indices (all data) R1 = 0.0429, wR2 = 0.1187 Extinction coefficient n/a Largest diff. peak and hole 0.617 and -0.225 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for lobo001. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ O(1) 3205(1) 5236(1) 6341(1) 17(1) O(2) 6336(1) 6770(1) 7191(1) 20(1) O(3) 5292(1) 8658(1) 5825(1) 15(1) C(1) 3636(2) 4291(1) 7086(1) 22(1) C(2) 4685(2) 6456(1) 6498(1) 14(1) C(3) 4070(2) 7354(1) 5720(1) 14(1) C(4) 2528(2) 7170(1) 4873(1) 16(1) C(5) 2800(2) 8435(1) 4417(1) 16(1) C(6) 4486(2) 9298(1) 5023(1) 14(1) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for lobo001. _____________________________________________________________ O(1)-C(2) 1.3421(8) O(1)-C(1) 1.4490(8) O(2)-C(2) 1.2144(8) O(3)-C(6) 1.3663(7) O(3)-C(3) 1.3742(8) C(1)-H(1) 0.969(13) C(1)-H(2) 0.939(14) C(1)-H(3) 0.930(13) C(2)-C(3) 1.4635(9) C(3)-C(4) 1.3684(8) C(4)-C(5) 1.4260(9) C(4)-H(4) 0.921(12) C(5)-C(6) 1.3719(9) C(5)-H(5) 0.983(13) C(6)-C(6)#1 1.4412(12) C(2)-O(1)-C(1) 114.60(5) C(6)-O(3)-C(3) 106.08(5) O(1)-C(1)-H(1) 109.3(8) O(1)-C(1)-H(2) 104.7(9) H(1)-C(1)-H(2) 109.6(12) O(1)-C(1)-H(3) 109.0(8) H(1)-C(1)-H(3) 115.2(11) H(2)-C(1)-H(3) 108.5(11) O(2)-C(2)-O(1) 124.48(6) O(2)-C(2)-C(3) 124.48(6) O(1)-C(2)-C(3) 111.04(5) C(4)-C(3)-O(3) 110.62(5) C(4)-C(3)-C(2) 133.30(6) O(3)-C(3)-C(2) 116.08(5) C(3)-C(4)-C(5) 106.37(5) C(3)-C(4)-H(4) 125.2(8) C(5)-C(4)-H(4) 128.4(8) C(6)-C(5)-C(4) 106.00(5) C(6)-C(5)-H(5) 126.3(8) C(4)-C(5)-H(5) 127.7(8) O(3)-C(6)-C(5) 110.94(5) O(3)-C(6)-C(6)#1 115.98(7) C(5)-C(6)-C(6)#1 133.08(7) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x+1,-y+2,-z+1 Table 4. Anisotropic displacement parameters (A^2 x 10^3) for lobo001. 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) 23(1) 13(1) 16(1) 1(1) -1(1) -2(1) O(2) 27(1) 18(1) 14(1) 0(1) -5(1) -1(1) O(3) 21(1) 12(1) 11(1) 0(1) -2(1) 0(1) C(1) 26(1) 18(1) 22(1) 7(1) -1(1) -2(1) C(2) 17(1) 13(1) 13(1) 0(1) 0(1) 1(1) C(3) 18(1) 12(1) 12(1) 0(1) 0(1) 0(1) C(4) 19(1) 15(1) 13(1) -1(1) -1(1) -1(1) C(5) 21(1) 16(1) 12(1) 0(1) -2(1) 0(1) C(6) 18(1) 14(1) 11(1) 1(1) -1(1) 1(1) _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for lobo001. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 2340(30) 4622(14) 7594(9) 27(3) H(2) 2580(40) 3486(14) 6868(10) 36(3) H(3) 6060(40) 4134(14) 7205(9) 30(3) H(4) 1520(30) 6376(13) 4659(8) 23(3) H(5) 2010(30) 8651(13) 3791(8) 26(3) ________________________________________________________________ Table 6. Torsion angles [deg] for lobo001. ________________________________________________________________ C(1)-O(1)-C(2)-O(2) 1.51(9) C(1)-O(1)-C(2)-C(3) -178.92(5) C(6)-O(3)-C(3)-C(4) 0.01(7) C(6)-O(3)-C(3)-C(2) 179.19(5) O(2)-C(2)-C(3)-C(4) 174.86(7) O(1)-C(2)-C(3)-C(4) -4.70(10) O(2)-C(2)-C(3)-O(3) -4.08(9) O(1)-C(2)-C(3)-O(3) 176.36(5) O(3)-C(3)-C(4)-C(5) 0.09(7) C(2)-C(3)-C(4)-C(5) -178.89(7) C(3)-C(4)-C(5)-C(6) -0.16(7) C(3)-O(3)-C(6)-C(5) -0.12(7) C(3)-O(3)-C(6)-C(6)#1 179.65(6) C(4)-C(5)-C(6)-O(3) 0.17(7) C(4)-C(5)-C(6)-C(6)#1 -179.54(9) ________________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x+1,-y+2,-z+1