#------------------------------------------------------------------------------ #$Date: 2008-01-26 19:25:03 +0200 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003682.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2003682 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1319 _journal_page_last 1322 _publ_section_title ; On the Isostructural Molecular Compound Formation of a Steroid with \a- and \b-Naphthols ; _chemical_formula_sum 'C29 H32 O3' _chemical_formula_weight 428.6 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x, -y,1/2+z' '1/2+x,1/2-y, -z' ' -x,1/2+y,1/2-z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 19.058(2) _cell_length_b 19.209(2) _cell_length_c 6.275(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2297.1(6) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.239 _exptl_crystal_density_meas ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 40 _cell_measurement_theta_max 50 _exptl_absorpt_coefficient_mu 0.5670 _cell_measurement_temperature 298 _exptl_crystal_description 'needle' _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.25 _exptl_crystal_colour 'transparent' _chemical_compound_source 'crystallized from ethanol-water' _diffrn_measurement_device 'AFC6S' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type none _diffrn_reflns_number 2754 _reflns_number_total 2754 _reflns_number_observed 2022 _reflns_observed_criterion >3sigma(I) _diffrn_reflns_av_R_equivalents 0.00 _diffrn_reflns_theta_max 75. _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.17 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0513 _refine_ls_wR_factor_obs 0.0456 _refine_ls_wR_factor_all 0.0520 _refine_ls_goodness_of_fit_obs 4.581 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2022 _refine_ls_number_parameters 289 _refine_ls_hydrogen_treatment refU _refine_ls_weighting_scheme sigma _refine_ls_shift/esd_max 0.0001 _refine_diff_density_max 0.26704 _refine_diff_density_min -0.17120 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C 'International Tables' 0.018 0.009 H 'International Tables' 0.000 0.000 O 'International Tables' 0.049 0.032 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; ;MSC/AFC Diffractometer Control Software ; ;TEXSAN PROCESS (Molecular Structure Corporation, 1992) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O1 0.3207(2) -0.0832(2) 0.9932(7) 0.073(2) O2 0.4452(3) 0.4136(2) 1.1268(8) 0.081(2) O1N 0.3047(2) -0.1248(2) 1.3987(7) 0.072(2) C1 0.4649(3) 0.0337(3) 0.9917(10) 0.048(2) C1N 0.3238(3) -0.2420(3) 1.284(1) 0.053(2) C2 0.4248(3) -0.0191(3) 1.0512(10) 0.053(2) C2N 0.3040(3) -0.1935(3) 1.429(1) 0.053(2) C3 0.3603(3) -0.0359(3) 0.937(1) 0.052(2) C3N 0.2788(3) -0.2147(3) 1.632(1) 0.060(2) C4 0.3452(3) 0.0053(3) 0.7461(10) 0.049(2) C4N 0.2744(3) -0.2834(4) 1.681(1) 0.062(2) C5 0.3855(3) 0.0579(3) 0.6838(9) 0.040(2) C5N 0.2948(3) -0.3355(3) 1.535(1) 0.051(2) C6 0.3651(3) 0.1027(3) 0.4977(10) 0.048(2) C6N 0.2918(4) -0.4074(4) 1.584(1) 0.071(3) C7 0.3537(3) 0.1774(3) 0.5726(9) 0.041(2) C7N 0.3131(4) -0.4569(3) 1.437(1) 0.078(3) C8 0.4153(3) 0.2061(3) 0.6969(9) 0.034(2) C8N 0.3384(4) -0.4341(4) 1.241(1) 0.077(3) C9 0.4361(3) 0.1570(3) 0.8833(9) 0.036(2) C9N 0.3409(3) -0.3652(4) 1.188(1) 0.068(2) C10 0.4499(3) 0.0808(3) 0.8041(9) 0.039(2) C10N 0.3204(3) -0.3140(3) 1.332(1) 0.049(2) C11 0.4966(3) 0.1870(3) 1.0184(9) 0.045(2) C12 0.4813(3) 0.2607(3) 1.0988(10) 0.050(2) C13 0.4620(3) 0.3081(3) 0.9151(9) 0.040(2) C14 0.3994(2) 0.2767(3) 0.7914(9) 0.034(2) C15 0.3741(3) 0.3365(3) 0.6497(9) 0.047(2) C16 0.3811(3) 0.4012(3) 0.795(1) 0.058(2) C17 0.4332(4) 0.3786(3) 0.973(1) 0.054(2) C18 0.5166(3) 0.0767(3) 0.660(1) 0.055(2) C19 0.5275(3) 0.3232(3) 0.776(1) 0.060(2) H1N 0.3384 -0.2271 1.1469 0.0261 H1ON 0.3204 -0.1011 1.2387 0.0726 H1 0.5057 0.0428 1.0724 0.0536 H2 0.4369 -0.0455 1.1735 0.0630 H3N 0.2656 -0.1809 1.7357 0.0960 H4N 0.2576 -0.2975 1.8170 0.1123 H4 0.3057 -0.0068 0.6633 0.0893 H6N 0.2758 -0.4217 1.7209 0.0759 H6A 0.4027 0.1015 0.3947 0.0849 H6B 0.3242 0.0846 0.4341 0.0675 H7N 0.3101 -0.5044 1.4717 0.0834 H7A 0.3459 0.2062 0.4518 0.0456 H7B 0.3133 0.1783 0.6616 0.0401 H8N 0.3526 -0.4683 1.1402 0.0655 H8 0.4547 0.2101 0.6037 0.0490 H9N 0.3563 -0.3521 1.0520 0.1195 H9 0.3961 0.1546 0.9740 0.0349 H11A 0.5035 0.1576 1.1388 0.0407 H11B 0.5378 0.1881 0.9349 0.0420 H12A 0.4436 0.2595 1.1980 0.0638 H12B 0.5221 0.2786 1.1682 0.0575 H14 0.3638 0.2696 0.8947 0.0475 H15A 0.4033 0.3409 0.5259 0.0528 H15B 0.3272 0.3299 0.6070 0.0749 H16A 0.4006 0.4393 0.7174 0.0662 H16B 0.3378 0.4135 0.8536 0.1542 H18A 0.5086 0.1054 0.5370 0.0929 H18B 0.5557 0.0930 0.7350 0.1264 H18C 0.5233 0.0302 0.6150 0.0971 H19A 0.5126 0.3472 0.6486 0.0785 H19B 0.5597 0.3510 0.8499 0.0613 H19C 0.5488 0.2805 0.7340 0.0693 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 0.098(4) -0.029(3) 0.001(3) 0.066(3) 0.014(3) 0.055(3) O2 0.130(4) 0.001(3) -0.021(3) 0.053(3) -0.013(3) 0.060(3) O1N 0.111(4) -0.019(3) 0.001(3) 0.053(2) 0.000(3) 0.050(3) C1 0.058(4) 0.006(3) -0.008(3) 0.045(3) -0.002(3) 0.039(4) C1N 0.056(4) -0.006(3) -0.004(4) 0.065(4) 0.001(3) 0.036(4) C2 0.077(5) 0.002(3) -0.007(4) 0.041(3) 0.009(3) 0.042(4) C2N 0.055(4) -0.015(4) -0.006(4) 0.060(4) 0.005(4) 0.046(4) C3 0.068(5) -0.008(3) 0.008(4) 0.039(3) -0.002(3) 0.050(4) C3N 0.074(5) -0.007(4) 0.002(4) 0.065(4) -0.006(4) 0.042(4) C4 0.065(4) -0.003(3) -0.007(3) 0.040(3) -0.005(3) 0.044(4) C4N 0.065(4) -0.007(4) -0.001(4) 0.083(5) 0.003(4) 0.040(4) C5 0.050(4) 0.004(3) -0.002(3) 0.037(3) -0.006(3) 0.033(3) C5N 0.043(4) -0.002(3) -0.013(3) 0.063(4) -0.002(4) 0.047(4) C6 0.061(4) -0.002(3) -0.009(3) 0.048(3) 0.000(3) 0.035(4) C6N 0.073(5) -0.018(4) -0.023(4) 0.082(5) 0.021(5) 0.059(5) C7 0.043(3) -0.002(3) -0.009(3) 0.048(3) 0.005(3) 0.034(3) C7N 0.090(6) -0.002(4) -0.041(6) 0.059(4) 0.014(5) 0.087(6) C8 0.033(3) -0.002(2) 0.001(3) 0.039(3) 0.004(3) 0.032(3) C8N 0.079(6) 0.021(5) -0.024(5) 0.068(5) -0.021(5) 0.086(6) C9 0.041(3) 0.002(3) 0.002(3) 0.037(3) 0.004(3) 0.029(3) C9N 0.059(4) 0.015(4) -0.010(4) 0.082(5) -0.011(4) 0.056(5) C10 0.042(3) 0.004(3) 0.003(3) 0.042(3) 0.006(3) 0.031(3) C10N 0.042(3) 0.002(3) -0.009(3) 0.064(4) 0.000(3) 0.042(4) C11 0.057(4) -0.002(3) -0.011(3) 0.043(3) 0.010(3) 0.036(4) C12 0.066(4) -0.010(3) -0.012(3) 0.045(3) -0.003(3) 0.039(4) C13 0.049(4) -0.004(3) -0.001(3) 0.039(3) 0.002(3) 0.034(3) C14 0.035(3) -0.001(2) 0.002(3) 0.038(3) 0.005(3) 0.031(3) C15 0.051(4) 0.003(3) -0.008(3) 0.044(3) 0.001(3) 0.047(4) C16 0.071(4) 0.001(3) -0.017(4) 0.040(3) 0.003(4) 0.066(5) C17 0.072(5) -0.009(3) -0.002(4) 0.043(3) 0.003(3) 0.049(4) C18 0.050(4) 0.009(3) 0.010(3) 0.063(4) 0.003(4) 0.053(4) C19 0.046(4) -0.013(3) -0.004(4) 0.066(4) 0.015(4) 0.068(5)