#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003300.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_2003300 loop_ _publ_author_name 'Bidya Sagar, M.' 'Ravikumar, K.' 'Rama Rao, A. V.' 'Machender Reddy, M.' 'Singh, A. K.' _publ_section_title ; Structural Studies of Intermediates in the Synthesis of Mifepristone (RU 486). II. Structure of a \b-Epoxy Steroid ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 451 _journal_page_last 454 _journal_paper_doi 10.1107/S0108270194008589 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C23 H30 O4' _chemical_formula_sum 'C23 H30 O4' _chemical_formula_weight 370.5 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source 'SHELXTL-Plus (Sheldrick, 1990)' _cell_angle_alpha 90. _cell_angle_beta 106.11(2) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 8.877(2) _cell_length_b 12.179(3) _cell_length_c 9.734(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 294 _cell_measurement_theta_max 19 _cell_measurement_theta_min 4 _cell_volume 1011.0(4) _diffrn_measurement_device 'Siemens R3m/V' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.012 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1549 _diffrn_reflns_theta_max 45 _diffrn_standards_decay_% <1 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.08 _exptl_absorpt_correction_type none _exptl_crystal_colour transparent _exptl_crystal_density_diffrn 1.217 _exptl_crystal_description needles _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.27 _refine_diff_density_min -0.23 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.952 _refine_ls_number_parameters 243 _refine_ls_number_reflns 1286 _refine_ls_R_factor_obs 0.046 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/(\s^2^F + 0.0063F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.053 _reflns_number_observed 1286 _reflns_number_total 1404 _reflns_observed_criterion I>=3\s(I) _cod_data_source_file vj1006.cif _cod_data_source_block vj1006a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/(\s^2^F + 0.0063F^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/(\s^2^F + 0.0063F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_Hall 'P 2y1' _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2003300 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .8402(5) .4725 .2295(5) 0.072(2) O(2) .9724(6) .2166(3) -.0131(5) 0.089(3) O(3) .8133(5) .1439(3) .1107(5) 0.071(2) O(4) .2681(5) .6067(4) .6234(5) 0.070(2) C(1) .6362(6) .3449(4) .0942(6) 0.051(6) C(2) .7467(7) .3191(4) .0012(6) 0.050(3) C(3) .8749(7) .2457(5) .0762(7) 0.061(3) C(4) .9747(6) .2981(4) .2082(6) 0.057(3) C(5) .8938(6) .3664(4) .2958(6) 0.059(3) C(6) .9703(6) .3753(4) .4506(6) 0.057(4) C(7) .8682(6) .3898(4) .5498(6) 0.057(3) C(8) .7246(6) .4661(5) .4839(6) 0.048(2) C(9) .6303(6) .4207(4) .3425(6) 0.044(6) C(10) .7215(6) .3893(4) .2371(6) 0.045(2) C(11) .4767(6) .4089(4) .3101(6) 0.046(2) C(12) .3737(6) .4418(4) .4060(6) 0.046(2) C(13) .4602(6) .5232(4) .5209(4) 0.046(2) C(14) .6270(6) .4785(4) .5888(6) 0.045(2) C(15) .6913(6) .5501(4) .7239(6) 0.060(3) C(16) .5443(6) .5849(4) .7680(6) 0.052(3) C(17) .4000(6) .5366(4) .6547(6) 0.050(2) C(18) .4628(6) .6360(4) .4494(6) 0.065(3) C(19) .3604(6) .4297(5) .7100(6) 0.048(2) C(20) .3239(6) .3473(5) .7575(6) 0.058(3) C(21) .2723(6) .2449(4) .8117(7) 0.087(4) C(22) .8339(9) .0636(5) .0140(8) 0.100(5) C(23) .9215(10) .1150(5) -.0769(11) 0.096(4) H1A .5840(6) .2784(4) .1073(6) ? H1B .5582(6) .3975(4) .0477(6) ? H2A .7879(7) .3872(4) -.0225(6) ? H2B .6901(7) .2840(4) -.0861(6) ? H4A .2411(5) .6187(4) .6992(5) ? H4B 1.0543(6) .3420(4) .1852(6) ? H4C 1.0259(6) .2388(4) .2681(6) ? H6A 1.0419(6) .4360(4) .4652(6) ? H6B 1.0312(6) .3099(4) .4800(6) ? H7A .9281(6) .4196(4) .6396(6) ? H7B .8298(6) .3192(4) .5684(6) ? H8A .7622(7) .5378(5) .4689(6) ? H11A .4260(6) .3779(4) .2182(6) ? H12A .3486(6) .3777(4) .4525(6) ? H12B .2774(6) .4746(4) .3512(6) ? H14A .6146(6) .4061(4) .6231(6) ? H15A .7426(6) .6129(4) .6980(6) ? H15B .7646(6) .5106(4) .7987(6) ? H16A .5356(6) .6634(4) .7704(6) ? H16B .5493(6) .5563(4) .8611(6) ? H18A .4995(6) .6292(4) .3658(6) ? H18B .3572(6) .6633(4) .4224(6) ? H18C .5290(6) .6862(4) .5154(6) ? H21A .2391(6) .1699(4) .8549(7) ? H21B .2556(6) .2063(4) .7086(7) ? H21C .1644(6) .2837(4) .8163(7) ? H22A .7322(9) .0405(5) -.0425(8) ? H22B .8894(9) .0011(5) .0632(8) ? H23A 1.0096 .0699(5) -.0828 ? H23B .8560 .1261(5) -.1732 ? 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 C(5) O(1) C(10) 61.4(3) yes C(3) O(3) C(22) 108.4(5) yes C(1) C(2) C(3) 111.3(5) yes O(2) C(3) C(2) 111.3(5) yes C(2) C(3) C(4) 111.1(5) yes O(2) C(3) C(4) 108.4(5) yes O(1) C(5) C(4) 112.6(4) yes C(4) C(5) C(6) 117.5(5) yes O(1) C(5) C(6) 112.7(4) yes C(5) C(6) C(7) 118.3(5) yes C(7) C(8) C(14) 109.6(5) yes C(9) C(8) C(14) 112.1(5) yes C(8) C(9) C(10) 116.4(5) yes C(5) C(10) C(9) 117.8(5) yes C(1) C(10) C(5) 119.2(5) yes O(1) C(10) C(5) 58.8(3) yes C(9) C(11) C(12) 125.4(5) yes C(12) C(13) C(18) 108.3(3) yes C(12) C(13) C(14) 108.2(4) yes C(14) C(13) C(18) 112.0(5) yes C(8) C(14) C(13) 113.9(5) yes C(8) C(14) C(15) 118.9(5) yes C(15) C(16) C(17) 107.0(4) yes O(4) C(17) C(16) 113.3(4) yes C(16) C(17) C(19) 107.7(5) yes O(4) C(17) C(19) 110.0(5) yes C(19) C(20) C(21) 177.6(6) yes O(2) C(23) C(22) 105.5(6) yes C(3) O(2) C(23) 108.2(5) yes C(2) C(1) C(10) 112.4(5) yes O(3) C(3) C(2) 110.4(5) yes O(2) C(3) O(3) 105.2(5) yes O(3) C(3) C(4) 110.1(5) yes C(3) C(4) C(5) 117.5(5) yes C(4) C(5) C(10) 118.8(5) yes O(1) C(5) C(10) 59.8(3) yes C(6) C(5) C(10) 120.5(5) yes C(6) C(7) C(8) 111.9(5) yes C(7) C(8) C(9) 109.8(5) yes C(8) C(9) C(11) 122.3(5) yes C(10) C(9) C(11) 121.3(5) yes C(1) C(10) C(9) 119.6(5) yes O(1) C(10) C(9) 112.4(4) yes O(1) C(10) C(1) 112.7(4) yes C(11) C(12) C(13) 110.6(5) yes C(12) C(13) C(17) 117.6(5) yes C(17) C(13) C(18) 109.7(4) yes C(14) C(13) C(17) 101.0(4) yes C(13) C(14) C(15) 104.4(4) yes C(14) C(15) C(16) 104.5(4) yes C(13) C(17) C(16) 103.2(5) yes O(4) C(17) C(13) 110.0(5) yes C(13) C(17) C(19) 112.5(5) yes C(17) C(19) C(20) 176.5(6) yes O(3) C(22) C(23) 107.2(5) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(5) 1.464(5) yes O(2) C(3) 1.430(9) yes O(3) C(3) 1.432(8) yes O(4) C(17) 1.412(7) yes C(1) C(10) 1.488(7) yes C(3) C(4) 1.487(8) yes C(5) C(6) 1.475(8) yes C(6) C(7) 1.507(9) yes C(8) C(9) 1.504(7) yes C(9) C(10) 1.521(9) yes C(11) C(12) 1.530(9) yes C(13) C(14) 1.544(7) yes C(13) C(18) 1.544(8) yes C(15) C(16) 1.542(9) yes C(17) C(19) 1.488(8) yes C(20) C(21) 1.475(8) yes O(1) C(10) 1.479(6) yes O(2) C(23) 1.402(8) yes O(3) C(22) 1.404(9) yes C(1) C(2) 1.540(9) yes C(2) C(3) 1.472(8) yes C(4) C(5) 1.508(9) yes C(5) C(10) 1.503(7) yes C(7) C(8) 1.565(7) yes C(8) C(14) 1.518(9) yes C(9) C(11) 1.320(7) yes C(12) C(13) 1.531(7) yes C(13) C(17) 1.548(9) yes C(14) C(15) 1.549(8) yes C(16) C(17) 1.556(7) yes C(19) C(20) 1.187(8) yes C(22) C(23) 1.470(14) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C(10) C(1) C(2) C(3) 54.1(6) yes C(1) C(2) C(3) C(4) -62.4(6) yes C(2) C(3) C(4) C(5) 38.7(7) yes C(3) C(4) C(5) C(10) -7.4(8) yes C(9) C(8) C(14) C(13) -41.1(6) yes C(12) C(13) C(14) C(8) 61.2(6) yes C(11) C(12) C(13) C(14) -47.1(6) yes C(14) C(13) C(17) C(16) 41.3(5) yes C(17) C(13) C(14) C(15) -43.4(5) yes C(13) C(14) C(15) C(16) 28.3(5) yes C(14) C(15) C(16) C(17) -2.1(6) yes C(15) C(16) C(17) C(13) -24.6(6) yes C(9) C(11) C(12) C(13) 18.6(8) yes C(8) C(9) C(11) C(12) 2.0(9) yes C(14) C(8) C(9) C(11) 9.0(8) yes C(4) C(5) C(10) C(1) -0.5(8) yes C(2) C(1) C(10) C(5) -22.1(7) yes C(8) C(9) C(10) C(5) 21.8(7) yes C(6) C(5) C(10) C(9) -0.5(8) yes C(10) C(5) C(6) C(7) 9.7(8) yes C(5) C(6) C(7) C(8) -37.9(7) yes C(6) C(7) C(8) C(9) 57.0(6) yes C(7) C(8) C(9) C(10) -49.3(6) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054200