#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003461.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2003461 loop_ _publ_author_name 'Fortes, A. G.' 'Johnstone, R. A. W.' 'Whittaker, D.' 'Lewis, N. J.' _publ_section_title ; Fortesyl 2-Phenylpropionate. An Example of a Novel Hydrocarbon Skeleton Containing Three Fused Five-Membered Rings ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 914 _journal_page_last 916 _journal_paper_doi 10.1107/S0108270194012552 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C20 H26 O2' _chemical_formula_sum 'C20 H26 O2' _chemical_formula_weight 298.42 _space_group_IT_number 1 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 106.39(4) _cell_angle_beta 107.50(3) _cell_angle_gamma 83.38(4) _cell_formula_units_Z 2 _cell_length_a 10.568(4) _cell_length_b 10.622(6) _cell_length_c 8.545(4) _cell_measurement_reflns_used 17 _cell_measurement_temperature 24.0 _cell_measurement_theta_max 13.06 _cell_measurement_theta_min 7.81 _cell_volume 877.1(8) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ' PROCESS TEXSAN (Molecular Structure Corporation, 1985)' _computing_molecular_graphics 'PLUTO (Motherwell & Clegg, 1978)' _computing_publication_material 'FINISH TEXSAN' _computing_structure_refinement 'LS TEXSAN' _diffrn_ambient_temperature 297 _diffrn_measurement_device AFC6S _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.023 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3097 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_min 2.5 _diffrn_standards_decay_% -2.70 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.0662 _exptl_absorpt_correction_T_max 0.86 _exptl_absorpt_correction_T_min 1.00 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details \y-scan _exptl_crystal_colour white _exptl_crystal_density_diffrn 1.130 _exptl_crystal_description plate _exptl_crystal_F_000 324.00 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.315 _refine_diff_density_min -0.225 _refine_ls_extinction_coef 0.00000 _refine_ls_extinction_method ' Zachariasen (1963) Type 2, Gaussian isotropic' _refine_ls_goodness_of_fit_obs 2.245 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 304 _refine_ls_number_reflns 1795 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0712 _refine_ls_shift/esd_max 0.0214 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_obs 0.0680 _reflns_number_observed 2912 _reflns_number_total 3907 _reflns_observed_criterion I<2.5\s(I) _cod_data_source_file hu1137.cif _cod_data_source_block default _cod_original_cell_volume 877.1(7) _cod_database_code 2003461 loop_ _symmetry_equiv_pos_as_xyz '+x, +y, +z' 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) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag O1 0.5809 0.6865 0.0846 0.0520 Uij yes O2 0.7136(9) 0.7936(7) 0.3344(10) 0.0766 Uij yes C1 0.7747(10) 0.3972(10) 0.012(1) 0.0693 Uij yes C2 0.661(1) 0.413(1) -0.142(1) 0.0750 Uij yes C3 0.5620(10) 0.4487(8) -0.036(1) 0.0559 Uij yes C4 0.579(1) 0.3374(9) 0.053(2) 0.0841 Uij yes C5 0.543(1) 0.401(1) 0.218(2) 0.1061 Uij yes C6 0.579(1) 0.545(1) 0.266(1) 0.0850 Uij yes C7 0.6254(10) 0.5582(8) 0.120(1) 0.0526 Uij yes C8 0.7721(10) 0.5335(9) 0.140(1) 0.0604 Uij yes C9 0.726(1) 0.2970(10) 0.073(2) 0.0897 Uij yes C10 0.674(1) 0.521(1) -0.224(1) 0.075(3) Uij yes C11 0.628(1) 0.284(1) -0.287(1) 0.082(3) Uij yes C12 0.631(1) 0.7938(9) 0.204(1) 0.0545 Uij yes C13 0.578(1) 0.9158(9) 0.140(1) 0.0603 Uij yes C14 0.6083(10) 1.037(1) 0.286(1) 0.070(3) Uij yes C15 0.6402(9) 0.9182(8) 0.003(1) 0.042(2) Uij yes C16 0.5623(10) 0.9200(9) -0.159(1) 0.058(2) Uij yes C17 0.620(1) 0.915(1) -0.288(1) 0.067(3) Uij yes C18 0.752(1) 0.914(1) -0.252(1) 0.076(3) Uij yes C19 0.8330(10) 0.9147(10) -0.095(1) 0.066(3) Uij yes C20 0.7734(10) 0.9146(9) 0.031(1) 0.050(2) Uij yes O3 0.2920(9) 0.8240(7) 0.257(1) 0.0896 Uij yes O4 0.1083(7) 0.9335(6) 0.3042(9) 0.0585 Uij yes C21 0.1613(9) 1.0612(9) 0.333(1) 0.0539 Uij yes C22 0.195(1) 1.0766(9) 0.178(1) 0.0712 Uij yes C23 0.152(1) 1.223(1) 0.174(2) 0.1024 Uij yes C24 0.113(1) 1.282(1) 0.335(2) 0.0829 Uij yes C25 0.225(1) 1.3250(10) 0.493(2) 0.0999 Uij yes C26 0.229(1) 1.227(1) 0.597(1) 0.0867 Uij yes C27 0.277(1) 1.0961(10) 0.500(1) 0.0657 Uij yes C28 0.0571(10) 1.1658(9) 0.371(1) 0.0606 Uij yes C29 0.084(1) 1.2040(10) 0.562(2) 0.0954 Uij yes C30 0.058(1) 1.100(1) 0.637(2) 0.112(4) Uij yes C31 0.004(1) 1.329(1) 0.630(2) 0.131(5) Uij yes C32 0.181(1) 0.8253(9) 0.274(1) 0.0648 Uij yes C33 0.115(1) 0.7091(10) 0.279(1) 0.0662 Uij yes C34 0.152(1) 0.582(1) 0.162(1) 0.082(3) Uij yes C35 0.1515(9) 0.7015(8) 0.463(1) 0.043(2) Uij yes C36 0.053(1) 0.7107(10) 0.539(1) 0.069(3) Uij yes C37 0.093(1) 0.706(1) 0.715(2) 0.087(3) Uij yes C38 0.224(1) 0.697(1) 0.796(1) 0.077(3) Uij yes C39 0.316(1) 0.689(1) 0.720(1) 0.077(3) Uij yes C40 0.280(1) 0.6900(10) 0.553(1) 0.066(3) Uij yes H1 0.8613 0.3655 -0.0222 0.0602 Uij ? H2 0.4699 0.4703 -0.0973 0.0460 Uij ? H3 0.5246 0.2659 -0.0256 0.0759 Uij ? H4 0.4472 0.3894 0.1986 0.0876 Uij ? H5 0.5882 0.3521 0.2997 0.0876 Uij ? H6 0.5035 0.5990 0.2806 0.0719 Uij ? H7 0.6465 0.5606 0.3743 0.0719 Uij ? H8 0.8246 0.5226 0.2533 0.0632 Uij ? H9 0.8185 0.5951 0.1168 0.0632 Uij ? H10 0.7389 0.2118 0.0141 0.0807 Uij ? H11 0.7702 0.3116 0.1916 0.0807 Uij ? H12 0.7006 0.6058 -0.1390 0.0549 Uij ? H13 0.7498 0.5000 -0.2768 0.0549 Uij ? H14 0.5997 0.5378 -0.3079 0.0549 Uij ? H15 0.6085 0.2179 -0.2442 0.0788 Uij ? H16 0.5545 0.3008 -0.3750 0.0788 Uij ? H17 0.7032 0.2564 -0.3298 0.0788 Uij ? H18 0.4823 0.9123 0.0959 0.0537 Uij ? H19 0.7007 1.0529 0.3379 0.0638 Uij ? H20 0.5714 1.1203 0.2498 0.0638 Uij ? H21 0.5688 1.0423 0.3773 0.0638 Uij ? H22 0.4681 0.9360 -0.1880 0.0746 Uij ? H23 0.5719 0.9215 -0.3966 0.0749 Uij ? H24 0.7917 0.9089 -0.3450 0.0719 Uij ? H25 0.9295 0.9245 -0.0762 0.0698 Uij ? H26 0.8327 0.9252 0.1486 0.0628 Uij ? H27 0.2869 1.0607 0.1779 0.0675 Uij ? H28 0.1449 1.0171 0.0695 0.0675 Uij ? H29 0.2232 1.2713 0.1678 0.0965 Uij ? H30 0.0786 1.2293 0.0714 0.0965 Uij ? H31 0.0482 1.3545 0.3153 0.0762 Uij ? H32 0.3112 1.3219 0.4653 0.0896 Uij ? H33 0.2152 1.4157 0.5544 0.0896 Uij ? H34 0.2775 1.2535 0.7172 0.0831 Uij ? H35 0.2904 1.0326 0.5583 0.0725 Uij ? H36 0.3589 1.1092 0.4781 0.0725 Uij ? H37 -0.0371 1.1575 0.3148 0.0706 Uij ? H38 -0.0415 1.0945 0.6077 0.1146 Uij ? H39 0.0953 1.0237 0.6070 0.1146 Uij ? H40 0.0811 1.1357 0.7634 0.1146 Uij ? H41 0.0355 1.3572 0.7558 0.1368 Uij ? H42 0.0181 1.4042 0.5941 0.1368 Uij ? H43 -0.0868 1.3157 0.5995 0.1368 Uij ? H44 0.0190 0.7240 0.2334 0.0679 Uij ? H45 0.1067 0.5052 0.1682 0.1115 Uij ? H46 0.1289 0.5776 0.0449 0.1115 Uij ? H47 0.2453 0.5581 0.1988 0.1115 Uij ? H48 -0.0388 0.7234 0.4742 0.0885 Uij ? H49 0.0187 0.7141 0.7682 0.0855 Uij ? H50 0.2439 0.6874 0.9137 0.0833 Uij ? H51 0.4084 0.6869 0.7855 0.1026 Uij ? H52 0.3480 0.6828 0.4928 0.0726 Uij ? 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 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 1 1 0 0 2 0 -1 2 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 C2 C3 91.9(7) yes C2 C1 C9 103.5(8) ye C4 C3 C7 98.2(7) yes C4 C5 C6 105.5(8) ye C5 C4 C9 115.3(9) yes O1 C7 C3 109.3(6) yes C7 O1 C12 117.7(6) yes C10 C2 C11 106.9(8) yes O1 C7 C8 111.2(6) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C12 1.334(9) yes O1 C7 1.473(8) yes O2 C12 1.191(9) yes C1 C2 1.530(10) yes C1 C8 1.550(10) yes C1 C9 1.510(10) yes C2 C3 1.530(10) yes C2 C10 1.540(10) yes C2 C11 1.570(10) yes C3 C4 1.540(10) yes C3 C7 1.530(10) yes C4 C5 1.520(10) yes C4 C9 1.530(10) yes C5 C6 1.530(10) yes C6 C7 1.520(10) yes C7 C8 1.510(10) yes C12 C13 1.530(10) yes C13 C14 1.510(10) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054278