data_2003461 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 914 _journal_page_last 916 _chemical_formula_moiety 'C20 H26 O2' _chemical_formula_sum 'C20 H26 O2' _chemical_formula_weight 298.42 loop_ _symmetry_equiv_pos_as_xyz '+x, +y, +z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.568(4) _cell_length_b 10.622(6) _cell_length_c 8.545(4) _cell_angle_alpha 106.39(4) _cell_angle_beta 107.50(3) _cell_angle_gamma 83.38(4) _cell_volume 877.1(7) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.130 _exptl_crystal_density_meas ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 17 _cell_measurement_theta_min 7.81 _cell_measurement_theta_max 13.06 _exptl_absorpt_coefficient_mu 0.0662 _cell_measurement_temperature 24.0 _exptl_crystal_description 'plate' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_colour 'white' _diffrn_measurement_device 'AFC6S' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 1.00 _exptl_absorpt_correction_T_max 0.86 _diffrn_reflns_number 3097 _reflns_number_total 3907 _reflns_number_observed 2912 _reflns_observed_criterion 'I<2.5\s(I)' _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.70 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0712 _refine_ls_wR_factor_obs 0.0680 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 2.245 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1795 _refine_ls_number_parameters 304 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.0214 _refine_diff_density_max 0.315 _refine_diff_density_min -0.225 _refine_ls_extinction_method ' Zachariasen (1963) Type 2, Gaussian isotropic _refine_ls_extinction_coef 0.00000 loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.002 0.002 H 'International Tables' 0.000 0.000 O 'International Tables' 0.008 0.006 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; ; PROCESS TEXSAN (Molecular Structure Corporation, 1985) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.5809 0.6865 0.0846 0.0520 O2 0.7136(9) 0.7936(7) 0.3344(10) 0.0766 C1 0.7747(10) 0.3972(10) 0.012(1) 0.0693 C2 0.661(1) 0.413(1) -0.142(1) 0.0750 C3 0.5620(10) 0.4487(8) -0.036(1) 0.0559 C4 0.579(1) 0.3374(9) 0.053(2) 0.0841 C5 0.543(1) 0.401(1) 0.218(2) 0.1061 C6 0.579(1) 0.545(1) 0.266(1) 0.0850 C7 0.6254(10) 0.5582(8) 0.120(1) 0.0526 C8 0.7721(10) 0.5335(9) 0.140(1) 0.0604 C9 0.726(1) 0.2970(10) 0.073(2) 0.0897 C10 0.674(1) 0.521(1) -0.224(1) 0.075(3) C11 0.628(1) 0.284(1) -0.287(1) 0.082(3) C12 0.631(1) 0.7938(9) 0.204(1) 0.0545 C13 0.578(1) 0.9158(9) 0.140(1) 0.0603 C14 0.6083(10) 1.037(1) 0.286(1) 0.070(3) C15 0.6402(9) 0.9182(8) 0.003(1) 0.042(2) C16 0.5623(10) 0.9200(9) -0.159(1) 0.058(2) C17 0.620(1) 0.915(1) -0.288(1) 0.067(3) C18 0.752(1) 0.914(1) -0.252(1) 0.076(3) C19 0.8330(10) 0.9147(10) -0.095(1) 0.066(3) C20 0.7734(10) 0.9146(9) 0.031(1) 0.050(2) O3 0.2920(9) 0.8240(7) 0.257(1) 0.0896 O4 0.1083(7) 0.9335(6) 0.3042(9) 0.0585 C21 0.1613(9) 1.0612(9) 0.333(1) 0.0539 C22 0.195(1) 1.0766(9) 0.178(1) 0.0712 C23 0.152(1) 1.223(1) 0.174(2) 0.1024 C24 0.113(1) 1.282(1) 0.335(2) 0.0829 C25 0.225(1) 1.3250(10) 0.493(2) 0.0999 C26 0.229(1) 1.227(1) 0.597(1) 0.0867 C27 0.277(1) 1.0961(10) 0.500(1) 0.0657 C28 0.0571(10) 1.1658(9) 0.371(1) 0.0606 C29 0.084(1) 1.2040(10) 0.562(2) 0.0954 C30 0.058(1) 1.100(1) 0.637(2) 0.112(4) C31 0.004(1) 1.329(1) 0.630(2) 0.131(5) C32 0.181(1) 0.8253(9) 0.274(1) 0.0648 C33 0.115(1) 0.7091(10) 0.279(1) 0.0662 C34 0.152(1) 0.582(1) 0.162(1) 0.082(3) C35 0.1515(9) 0.7015(8) 0.463(1) 0.043(2) C36 0.053(1) 0.7107(10) 0.539(1) 0.069(3) C37 0.093(1) 0.706(1) 0.715(2) 0.087(3) C38 0.224(1) 0.697(1) 0.796(1) 0.077(3) C39 0.316(1) 0.689(1) 0.720(1) 0.077(3) C40 0.280(1) 0.6900(10) 0.553(1) 0.066(3) H1 0.8613 0.3655 -0.0222 0.0602 H2 0.4699 0.4703 -0.0973 0.0460 H3 0.5246 0.2659 -0.0256 0.0759 H4 0.4472 0.3894 0.1986 0.0876 H5 0.5882 0.3521 0.2997 0.0876 H6 0.5035 0.5990 0.2806 0.0719 H7 0.6465 0.5606 0.3743 0.0719 H8 0.8246 0.5226 0.2533 0.0632 H9 0.8185 0.5951 0.1168 0.0632 H10 0.7389 0.2118 0.0141 0.0807 H11 0.7702 0.3116 0.1916 0.0807 H12 0.7006 0.6058 -0.1390 0.0549 H13 0.7498 0.5000 -0.2768 0.0549 H14 0.5997 0.5378 -0.3079 0.0549 H15 0.6085 0.2179 -0.2442 0.0788 H16 0.5545 0.3008 -0.3750 0.0788 H17 0.7032 0.2564 -0.3298 0.0788 H18 0.4823 0.9123 0.0959 0.0537 H19 0.7007 1.0529 0.3379 0.0638 H20 0.5714 1.1203 0.2498 0.0638 H21 0.5688 1.0423 0.3773 0.0638 H22 0.4681 0.9360 -0.1880 0.0746 H23 0.5719 0.9215 -0.3966 0.0749 H24 0.7917 0.9089 -0.3450 0.0719 H25 0.9295 0.9245 -0.0762 0.0698 H26 0.8327 0.9252 0.1486 0.0628 H27 0.2869 1.0607 0.1779 0.0675 H28 0.1449 1.0171 0.0695 0.0675 H29 0.2232 1.2713 0.1678 0.0965 H30 0.0786 1.2293 0.0714 0.0965 H31 0.0482 1.3545 0.3153 0.0762 H32 0.3112 1.3219 0.4653 0.0896 H33 0.2152 1.4157 0.5544 0.0896 H34 0.2775 1.2535 0.7172 0.0831 H35 0.2904 1.0326 0.5583 0.0725 H36 0.3589 1.1092 0.4781 0.0725 H37 -0.0371 1.1575 0.3148 0.0706 H38 -0.0415 1.0945 0.6077 0.1146 H39 0.0953 1.0237 0.6070 0.1146 H40 0.0811 1.1357 0.7634 0.1146 H41 0.0355 1.3572 0.7558 0.1368 H42 0.0181 1.4042 0.5941 0.1368 H43 -0.0868 1.3157 0.5995 0.1368 H44 0.0190 0.7240 0.2334 0.0679 H45 0.1067 0.5052 0.1682 0.1115 H46 0.1289 0.5776 0.0449 0.1115 H47 0.2453 0.5581 0.1988 0.1115 H48 -0.0388 0.7234 0.4742 0.0885 H49 0.0187 0.7141 0.7682 0.0855 H50 0.2439 0.6874 0.9137 0.0833 H51 0.4084 0.6869 0.7855 0.1026 H52 0.3480 0.6828 0.4928 0.0726 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 O1 0.069(4) 0.001(3) 0.015(3) 0.030(3) 0.013(3) 0.046(4) O2 0.125(6) -0.002(4) -0.001(4) 0.044(4) 0.008(3) 0.042(4) C1 0.053(6) 0.009(4) 0.011(5) 0.045(5) 0.006(5) 0.087(7) C2 0.086(8) 0.010(5) 0.025(6) 0.045(6) 0.000(5) 0.066(7) C3 0.057(6) -0.009(4) 0.006(5) 0.024(4) 0.015(4) 0.077(7) C4 0.113(9) -0.009(5) 0.026(7) 0.024(5) 0.017(5) 0.097(9) C5 0.14(1) -0.005(6) 0.049(8) 0.055(7) 0.045(7) 0.12(1) C6 0.113(9) 0.003(6) 0.030(7) 0.052(6) 0.035(6) 0.081(8) C7 0.069(6) 0.012(4) 0.018(5) 0.024(4) 0.017(4) 0.054(6) C8 0.058(6) -0.004(4) -0.004(5) 0.041(5) 0.013(5) 0.069(6) C9 0.096(8) 0.020(6) 0.014(7) 0.040(6) 0.028(6) 0.112(9) C12 0.075(7) -0.007(5) 0.017(5) 0.044(5) 0.006(4) 0.033(5) C13 0.080(7) 0.012(4) 0.022(5) 0.032(5) 0.009(4) 0.051(6) O3 0.101(6) 0.017(4) 0.051(5) 0.044(4) 0.026(4) 0.104(6) O4 0.073(4) -0.008(3) 0.010(3) 0.034(4) 0.017(3) 0.060(4) C21 0.048(5) 0.001(4) 0.010(5) 0.042(5) 0.023(5) 0.065(6) C22 0.094(7) 0.005(5) 0.031(6) 0.049(6) 0.021(5) 0.059(6) C23 0.13(1) 0.014(6) 0.048(8) 0.047(6) 0.041(7) 0.12(1) C24 0.063(7) 0.016(5) 0.028(7) 0.053(6) 0.032(7) 0.12(1) C25 0.098(9) -0.011(6) 0.034(8) 0.034(6) 0.013(7) 0.14(1) C26 0.11(1) -0.014(6) 0.006(7) 0.041(6) -0.010(5) 0.074(7) C27 0.072(6) -0.010(5) -0.002(5) 0.049(6) 0.022(5) 0.070(7) C28 0.054(6) 0.003(4) 0.012(5) 0.036(5) 0.014(5) 0.078(7) C29 0.13(1) 0.000(6) 0.058(8) 0.033(6) 0.002(5) 0.096(9) C32 0.086(8) 0.005(5) 0.026(6) 0.038(6) 0.020(5) 0.059(6) C33 0.083(7) -0.006(5) 0.017(5) 0.039(5) 0.021(5) 0.068(7)