#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005243.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_2005243 loop_ _publ_author_name 'Parvez, M.' 'Nicholson, R.' 'Simion, D.' 'Sorensen, T. S.' _publ_contact_author ; Masood Parvez Department of Chemistry University of Calgary 2500 University Drive N.W. Calgary, Alberta, Canada T2N 1N4 ; _publ_section_title ; Naphtho[2,3-b]cholestane ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2113 _journal_page_last 2115 _journal_paper_doi 10.1107/S0108270196003599 _journal_volume 52 _journal_year 1996 _chemical_formula_analytical 'C35 H50' _chemical_formula_moiety 'C35 H50' _chemical_formula_structural 'C35 H50' _chemical_formula_sum 'C35 H50' _chemical_formula_weight 470.78 _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' _cell_angle_alpha 90 _cell_angle_beta 94.09(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.553(4) _cell_length_b 10.893(4) _cell_length_c 20.492(2) _cell_measurement_reflns_used 21 _cell_measurement_temperature 296 _cell_measurement_theta_max 22.8 _cell_measurement_theta_min 18.8 _cell_volume 1459.0(10) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ;MSC/AFC Diffractometer Control Software(Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1994)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC-6S' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a ' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 2981 _diffrn_reflns_theta_max 25.0 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% 0.12 _diffrn_standards_interval_count 200 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.059 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.781 _exptl_absorpt_correction_type ' \y-scans (North, Phillips & Mathews, 1968) ' _exptl_absorpt_process_details ' \y-scan (3 reflections) ' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.072 _exptl_crystal_density_meas ? _exptl_crystal_description plate _exptl_crystal_F_000 520.00 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.18 _refine_diff_density_min -0.16 _refine_ls_abs_structure_details ' abs. structure not determined ' _refine_ls_extinction_coef 13.41504 _refine_ls_extinction_method 'Zachariasen_type_2_Gaussian_isotropic (Zachariasen, 1968) ' _refine_ls_goodness_of_fit_obs 3.158 _refine_ls_hydrogen_treatment ' riding with C-H 0.95 \%A ' _refine_ls_matrix_type full _refine_ls_number_parameters 317 _refine_ls_number_reflns 1175 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0595 _refine_ls_shift/esd_max 0.031 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.020(Fo^2^)]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.0611 _reflns_number_observed 1175 _reflns_number_total 2730 _reflns_observed_criterion ' [I > 3.0\s(I)] ' _cod_data_source_file fg1167.cif _cod_data_source_block 1 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value ' not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(Fo) + 0.020(Fo^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^(Fo) + 0.020(Fo^2^)]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1459.0(8) _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 2005243 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y, -z' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C(1) 0.043(3) 0.059(4) 0.040(4) 0.008(3) 0.003(3) 0.002(3) C(2) 0.044(4) 0.059(4) 0.049(4) -0.008(3) 0.017(3) -0.002(3) C(3) 0.038(4) 0.060(4) 0.064(5) -0.007(3) 0.019(3) -0.008(3) C(4) 0.054(4) 0.065(4) 0.074(5) 0.009(3) 0.035(4) 0.011(4) C(5) 0.037(4) 0.066(4) 0.041(4) -0.005(3) 0.009(3) -0.007(3) C(6) 0.054(4) 0.068(4) 0.050(4) 0.011(3) 0.012(3) -0.005(4) C(7) 0.045(4) 0.071(4) 0.045(4) 0.009(4) 0.006(3) -0.001(4) C(8) 0.041(4) 0.055(3) 0.054(4) 0.004(2) 0.017(3) -0.002(4) C(9) 0.042(4) 0.051(3) 0.047(4) 0.002(3) 0.003(3) 0.001(3) C(10) 0.044(4) 0.050(3) 0.041(4) 0.008(2) 0.012(2) -0.001(3) C(11) 0.057(5) 0.071(4) 0.064(5) 0.025(4) 0.036(3) 0.024(4) C(12) 0.042(4) 0.072(4) 0.055(5) 0.016(3) 0.011(3) 0.010(4) C(13) 0.035(4) 0.058(3) 0.058(4) 0.002(3) 0.010(2) -0.002(4) C(14) 0.036(4) 0.056(3) 0.058(4) -0.002(3) 0.010(3) -0.008(4) C(15) 0.062(5) 0.049(4) 0.086(6) 0.011(3) 0.026(4) -0.007(4) C(16) 0.062(4) 0.062(5) 0.052(5) 0.002(3) 0.007(3) -0.007(4) C(17) 0.051(4) 0.060(3) 0.046(4) -0.009(3) -0.010(3) -0.019(3) C(18) 0.060(5) 0.059(5) 0.070(5) -0.006(4) -0.005(3) -0.015(4) C(19) 0.049(4) 0.064(5) 0.060(5) -0.014(4) -0.002(3) -0.010(4) C(20) 0.065(5) 0.059(4) 0.078(5) -0.006(3) 0.023(4) 0.018(4) C(21) 0.078(5) 0.091(6) 0.107(7) 0.020(5) 0.052(4) 0.012(5) C(22) 0.079(6) 0.059(4) 0.151(7) -0.018(4) 0.045(5) 0.014(5) C(23) 0.129(8) 0.079(5) 0.132(7) -0.021(6) 0.045(6) 0.007(5) C(24) 0.138(8) 0.074(5) 0.156(9) -0.015(5) 0.070(7) 0.013(5) C(25) 0.161(8) 0.112(7) 0.096(7) -0.047(7) 0.039(6) -0.024(6) C(26) 0.38(2) 0.110(7) 0.148(10) -0.100(10) 0.110(10) -0.019(8) C(27) 0.139(9) 0.30(2) 0.190(10) -0.034(10) 0.087(9) 0.020(10) C(28) 0.051(4) 0.061(4) 0.028(4) -0.002(3) 0.018(3) -0.011(3) C(29) 0.046(4) 0.053(4) 0.054(5) -0.014(3) 0.013(3) -0.008(3) C(30) 0.058(5) 0.065(4) 0.032(4) 0.007(3) 0.012(3) -0.004(3) C(31) 0.056(4) 0.058(5) 0.076(6) 0.005(4) -0.002(3) 0.014(3) C(32) 0.077(5) 0.061(5) 0.038(4) 0.002(3) 0.004(3) 0.014(4) C(33) 0.066(5) 0.068(4) 0.046(5) -0.001(3) 0.013(4) 0.012(4) C(34) 0.047(3) 0.062(4) 0.037(4) -0.013(3) 0.002(3) -0.005(3) C(35) 0.048(4) 0.063(4) 0.069(5) -0.013(3) 0.027(4) -0.006(4) 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 C(1) .9657(9) .0888(6) .8272(3) .047(2) Uij C(2) .9204(9) -.0299(6) .8612(3) .050(2) Uij C(3) .7392(9) -.0436(6) .8958(3) .053(2) Uij C(4) .5822(9) .0564(6) .8932(3) .063(2) Uij C(5) .6625(9) .1823(5) .8718(3) .048(2) Uij C(6) .4911(9) .2756(6) .8662(3) .057(2) Uij C(7) .5638(9) .4019(6) .8468(3) .054(2) Uij C(8) .6753(9) .3956(6) .7840(3) .049(2) Uij C(9) .8541(9) .3019(6) .7931(3) .047(2) Uij C(10) .7825(9) .1709(5) .8115(3) .044(2) Uij C(11) .9786(9) .3018(6) .7303(3) .063(2) Uij C(12) 1.0522(9) .4337(6) .7142(3) .056(2) Uij C(13) .8761(9) .5221(6) .7039(3) .050(2) Uij C(14) .7606(9) .5204(5) .7666(3) .050(2) Uij C(15) .6159(9) .6293(6) .7592(3) .065(2) Uij C(16) .7355(9) .7261(6) .7245(3) .059(2) Uij C(17) .9285(9) .6603(6) .6993(3) .053(2) Uij C(18) .7339(9) .4872(6) .6418(3) .063(2) Uij C(19) .6480(9) .1113(6) .7526(3) .058(2) Uij C(20) 1.002(1) .7164(6) .6374(3) .066(2) Uij C(21) 1.173(1) .6470(7) .6078(4) .090(3) Uij C(22) 1.065(1) .8508(7) .6505(4) .095(3) Uij C(23) 1.124(1) .9208(8) .5896(4) .112(3) Uij C(24) 1.177(1) 1.0539(8) .6036(5) .120(4) Uij C(25) 1.275(2) 1.1233(9) .5528(4) .122(4) Uij C(26) 1.275(2) 1.2539(9) .5634(5) .210(6) Uij C(27) 1.486(2) 1.073(1) .5439(5) .206(6) Uij C(28) 1.0600(9) -0.1263(6) .8637(3) .046(2) Uij C(29) 1.0342(9) -0.2362(6) .8993(3) .051(2) Uij C(30) 1.1759(9) -0.3325(6) .9017(3) .051(2) Uij C(31) 1.145(1) -0.4347(6) .9359(3) .064(2) Uij C(32) .966(1) -0.4493(6) .9691(3) .059(2) Uij C(33) .825(1) -0.3588(7) .9664(3) .060(2) Uij C(34) .8540(9) -0.2493(6) .9316(3) .049(2) Uij C(35) .7112(9) -0.1511(7) .9282(3) .059(2) Uij H(1A) 1.0624 .1334 .8546 .0564 Uij H(1B) 1.0237 .0693 .7873 .0564 Uij H(4A) .4721 .0329 .8632 .0754 Uij H(4B) .534 .0652 .9356 .0754 Uij H(5A) .7565 .2096 .9062 .0577 Uij H(6A) .3896 .2483 .8341 .0682 Uij H(6B) .4333 .2817 .9073 .0682 Uij H(7A) .4489 .4548 .8402 .0642 Uij H(7B) .6543 .4335 .8811 .0642 Uij H(8A1) .5823 .3688 .7492 .0593 Uij H(9A1) .9435 .3305 .8284 .0561 Uij H(11A) 1.0946 .2499 .7376 .0751 Uij H(11B) .8939 .2717 .6943 .0751 Uij H(12A) 1.1416 .4622 .7495 .0673 Uij H(12B) 1.1236 .4307 .6755 .0673 Uij H(14A) .8588 .5409 .8012 .0597 Uij H(15A) .4944 .6077 .7338 .0777 Uij H(15B) .5818 .658 .8009 .0777 Uij H(16A) .6536 .7593 .6886 .0704 Uij H(16B) .7768 .7902 .754 .0704 Uij H(17A) 1.0357 .6741 .7322 .0634 Uij H(18A) .6115 .5341 .6411 .0761 Uij H(18B) .8026 .5041 .6035 .0761 Uij H(18C) .7014 .4023 .6432 .0761 Uij H(19A) .5271 .1584 .7439 .0695 Uij H(19B) .7238 .11 .7148 .0695 Uij H(19C) .6124 .0298 .7637 .0695 Uij H(20A) .8889 .7173 .6058 .0799 Uij H(21A) 1.128 .5665 .5964 .1081 Uij H(21B) 1.2108 .6887 .5698 .1081 Uij H(21C) 1.288 .6424 .6387 .1081 Uij H(22A) .9534 .8922 .6679 .1134 Uij H(22B) 1.1791 .8514 .6819 .1134 Uij H(23A) 1.2395 .8817 .5731 .134 Uij H(23B) 1.0124 .9178 .5575 .134 Uij H(24A) 1.0538 1.0951 .6116 .144 Uij H(24B) 1.2674 1.0558 .642 .144 Uij H(25A) 1.1958 1.1089 .5129 .1461 Uij H(26A) 1.353 1.2726 .6029 .252 Uij H(26B) 1.3322 1.294 .5279 .252 Uij H(26C) 1.1379 1.2813 .5664 .252 Uij H(27A) 1.4761 .988 .5341 .2464 Uij H(27B) 1.5432 1.1151 .509 .2464 Uij H(27C) 1.57 1.0847 .5831 .2464 Uij H(28A) 1.1793 -0.1179 .8404 .0553 Uij H(30A) 1.2962 -0.3253 .8788 .0614 Uij H(31A) 1.2443 -0.4982 .9377 .0762 Uij H(32A) .945 -0.5221 .9933 .0703 Uij H(33A) .7029 -0.3693 .9883 .0714 Uij H(35A) .5887 -0.1607 .9498 .0704 Uij loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.003 0.002 'International Tables' H 0.000 0.000 'International Tables' 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(2) C(1) C(10) 115.2(9) no C(1) C(2) C(3) 121.0(10) no C(1) C(2) C(28) 120.9(9) no C(3) C(2) C(28) 118.0(10) no C(2) C(3) C(4) 119.0(10) no C(2) C(3) C(35) 118.0(10) no C(4) C(3) C(35) 121.7(10) no C(3) C(4) C(5) 114.1(9) no C(4) C(5) C(6) 110.6(9) no C(4) C(5) C(10) 111.5(9) no C(6) C(5) C(10) 114.7(9) no C(5) C(6) C(7) 112.5(9) no C(6) C(7) C(8) 111.0(9) no C(7) C(8) C(9) 109.3(9) no C(7) C(8) C(14) 111.3(9) no C(9) C(8) C(14) 109.1(9) no C(8) C(9) C(10) 113.2(8) no C(8) C(9) C(11) 109.4(9) no C(10) C(9) C(11) 112.3(9) no C(1) C(10) C(5) 108.9(9) no C(1) C(10) C(9) 110.2(8) no C(1) C(10) C(19) 108.1(8) no C(5) C(10) C(9) 107.8(8) no C(5) C(10) C(19) 111.2(9) no C(9) C(10) C(19) 110.7(9) no C(9) C(11) C(12) 111.0(9) no C(11) C(12) C(13) 112.0(9) no C(12) C(13) C(14) 107.0(9) no C(12) C(13) C(17) 117.3(9) no C(12) C(13) C(18) 111.3(9) no C(14) C(13) C(17) 100.7(9) no C(14) C(13) C(18) 112.0(9) no C(17) C(13) C(18) 108.0(9) no C(8) C(14) C(13) 114.7(9) no C(8) C(14) C(15) 118.9(9) no C(13) C(14) C(15) 104.4(9) no C(14) C(15) C(16) 104.4(9) no C(15) C(16) C(17) 106.9(9) no C(13) C(17) C(16) 103.7(9) no C(13) C(17) C(20) 121.8(10) no C(16) C(17) C(20) 113.7(10) no C(17) C(20) C(21) 115.0(10) no C(17) C(20) C(22) 109.0(10) no C(21) C(20) C(22) 110.0(10) no C(20) C(22) C(23) 114.0(10) no C(22) C(23) C(24) 112.0(10) no C(23) C(24) C(25) 117.0(10) no C(24) C(25) C(26) 113.0(10) no C(24) C(25) C(27) 110.0(10) no C(26) C(25) C(27) 112.0(10) no C(2) C(28) C(29) 123.6(9) no C(28) C(29) C(30) 123.2(10) no C(28) C(29) C(34) 117.0(10) no C(30) C(29) C(34) 119.0(10) no C(29) C(30) C(31) 121.0(10) no C(30) C(31) C(32) 120.0(10) no C(31) C(32) C(33) 119.0(10) no C(32) C(33) C(34) 121.0(10) no C(29) C(34) C(33) 118.0(10) no C(29) C(34) C(35) 118.0(10) no C(33) C(34) C(35) 123.0(10) no C(3) C(35) C(34) 124.0(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag C(1) C(2) 1.510(10) no C(1) C(10) 1.510(10) no C(2) C(3) 1.430(10) no C(2) C(28) 1.390(10) no C(3) C(4) 1.500(10) no C(3) C(35) 1.370(10) no C(4) C(5) 1.540(10) no C(5) C(6) 1.510(10) no C(5) C(10) 1.520(10) no C(6) C(7) 1.52(2) no C(7) C(8) 1.530(10) no C(8) C(9) 1.550(10) no C(8) C(14) 1.520(10) no C(9) C(10) 1.560(10) no C(9) C(11) 1.570(10) no C(10) C(19) 1.580(10) no C(11) C(12) 1.560(10) no C(12) C(13) 1.510(10) no C(13) C(14) 1.540(10) no C(13) C(17) 1.550(10) no C(13) C(18) 1.570(10) no C(14) C(15) 1.520(10) no C(15) C(16) 1.520(10) no C(16) C(17) 1.570(10) no C(17) C(20) 1.520(10) no C(20) C(21) 1.510(10) no C(20) C(22) 1.54(2) no C(22) C(23) 1.54(2) no C(23) C(24) 1.51(2) no C(24) C(25) 1.47(2) no C(25) C(26) 1.44(2) no C(25) C(27) 1.51(2) no C(28) C(29) 1.420(10) no C(29) C(30) 1.400(10) no C(29) C(34) 1.400(10) no C(30) C(31) 1.340(10) no C(31) C(32) 1.400(10) no C(32) C(33) 1.350(10) no C(33) C(34) 1.410(10) no C(34) C(35) 1.420(10) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139055086