#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003288.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_2003288 loop_ _publ_author_name 'Miyake, M.' 'Haramoto, Y.' _publ_section_title ; 2-(p-Ethoxyphenyl)-5-hexyl-1,3-dithiane, C~18~H~28~OS~2~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 475 _journal_page_last 477 _journal_paper_doi 10.1107/S0108270194007584 _journal_volume 51 _journal_year 1995 _chemical_compound_source synthesis _chemical_formula_sum 'C18 H28 O S2' _chemical_formula_weight 324.54 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 98.12(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.539(3) _cell_length_b 5.492(2) _cell_length_c 23.452(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 16.4 _cell_measurement_theta_min 15.0 _cell_volume 1853.8(8) _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 4876 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 3 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.273 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.163 _exptl_crystal_description rectangular _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.18 _refine_diff_density_min -0.17 _refine_ls_extinction_coef 0.1165E-5 _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_goodness_of_fit_obs 1.30 _refine_ls_number_parameters 303 _refine_ls_number_reflns 1998 _refine_ls_R_factor_obs 0.044 _refine_ls_shift/esd_max 0.31 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.047 _reflns_number_observed 1998 _reflns_number_total 4698 _reflns_observed_criterion I>3\s(I) _cod_data_source_file oh1059.cif _cod_data_source_block oh1059a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 4F~o~^2^/\s^2^(F~o~^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1853.8(9) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2003288 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv S(1) .60188(6) .2083(2) .77467(4) 4.55(4) S(2) .72092(6) -.0318(2) .87412(4) 5.22(5) O(1) .9516(2) -.1215(5) .6534(1) 5.5(1) C(1) 1.0677(4) .005(2) .5999(2) 7.5(3) C(2) 1.0170(3) .070(1) .6491(2) 5.4(2) C(3) .8884(2) -.0947(7) .6911(1) 4.1(2) C(4) .8218(3) -.2745(8) .6891(2) 4.8(2) C(5) .7539(2) -.2626(7) .7245(2) 4.3(2) C(6) .7506(2) -.0718(6) .7624(1) 3.8(1) C(7) .8192(3) .1040(7) .7645(2) 4.8(2) C(8) .8881(2) .0943(8) .7289(2) 4.7(2) C(9) .6736(2) -.0514(7) .7988(1) 4.1(2) C(10) .5162(2) .1966(9) .8233(2) 4.4(2) C(11) .5537(2) .2103(7) .8869(1) 3.8(1) C(12) .6149(3) -.0064(8) .9060(2) 4.8(2) C(13) .4736(3) .2245(8) .9229(2) 4.6(2) C(14) .4150(3) .4529(7) .9154(2) 4.6(2) C(15) .3349(3) .4554(7) .9507(2) 4.7(2) C(16) .2756(3) .6803(7) .9439(2) 4.6(2) C(17) .1956(3) .6782(8) .9793(2) 5.2(2) C(18) .1416(4) .910(1) .9767(2) 6.2(2) H(1) 1.105(3) -.144(9) .608(2) 9(2) H(2) 1.024(3) -.025(8) .562(2) 9(1) H(3) 1.105(3) .120(8) .593(2) 8(1) H(4) .985(2) .233(7) .643(2) 6(1) H(5) 1.059(2) .082(7) .685(2) 6(1) H(6) .822(2) -.401(7) .664(2) 7(1) H(7) .710(2) -.388(6) .723(1) 5.0(8) H(8) .818(2) .238(6) .788(1) 5.3(9) H(9) .932(2) .220(6) .731(1) 5.4(9) H(10) .639(2) -.190(6) .796(1) 3.9(7) H(11) .478(2) .335(6) .813(1) 4.6(8) H(12) .480(2) .051(6) .816(1) 5.1(9) H(13) .588(2) .352(6) .891(1) 3.3(7) H(14) .580(2) -.157(7) .895(2) 6(1) H(15) .637(2) -.013(6) .947(2) 6(1) H(16) .434(2) .093(6) .912(1) 4.2(8) H(17) .499(2) .212(7) .965(2) 7(1) H(18) .452(2) .594(6) .926(1) 4.6(8) H(19) .394(2) .488(6) .877(2) 6(1) H(20) .360(2) .413(6) .990(1) 5.3(9) H(21) .299(2) .309(6) .942(1) 5.0(9) H(22) .251(2) .705(6) .903(1) 5.6(9) H(23) .316(2) .825(6) .955(1) 4.9(8) H(24) .223(2) .646(7) 1.020(2) 6(1) H(25) .156(3) .528(8) .965(2) 8(1) H(26) .179(2) 1.053(7) .993(1) 6(1) H(27) .093(3) .912(7) .997(2) 7(1) H(28) .116(3) .971(9) .936(2) 11(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 C(9) S(1) C(10) 101.1(2) yes C(2) O(1) C(3) 118.6(3) yes O(1) C(3) C(4) 115.7(3) yes C(4) C(3) C(8) 120.0(3) yes C(4) C(5) C(6) 121.2(4) yes C(5) C(6) C(9) 121.3(3) yes C(6) C(7) C(8) 121.9(4) yes S(1) C(9) S(2) 112.5(2) yes S(2) C(9) C(6) 110.3(2) yes C(10) C(11) C(12) 111.5(3) yes C(12) C(11) C(13) 109.7(3) yes C(11) C(13) C(14) 115.9(3) yes C(14) C(15) C(16) 114.9(3) yes C(16) C(17) C(18) 114.1(4) yes C(9) S(2) C(12) 100.3(2) yes O(1) C(2) C(1) 106.4(4) yes O(1) C(3) C(8) 124.3(3) yes C(3) C(4) C(5) 120.3(4) yes C(5) C(6) C(7) 117.5(3) yes C(7) C(6) C(9) 121.2(3) yes C(3) C(8) C(7) 119.1(4) yes S(1) C(9) C(6) 108.8(2) yes S(1) C(10) C(11) 115.8(2) yes C(10) C(11) C(13) 110.3(3) yes S(2) C(12) C(11) 115.9(3) yes C(13) C(14) C(15) 114.0(3) yes C(15) C(16) C(17) 114.0(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S(1) S(2) 3.0060(10) yes S(1) C(10) 1.805(4) yes S(2) C(12) 1.811(4) yes O(1) C(3) 1.371(4) yes C(3) C(4) 1.379(5) yes C(4) C(5) 1.376(5) yes C(6) C(7) 1.384(5) yes C(7) C(8) 1.392(5) yes C(11) C(12) 1.515(5) yes C(13) C(14) 1.512(5) yes C(15) C(16) 1.502(5) yes C(17) C(18) 1.491(6) yes S(1) C(9) 1.809(4) yes S(2) C(9) 1.806(4) yes O(1) C(2) 1.433(5) yes C(1) C(2) 1.499(6) yes C(3) C(8) 1.365(5) yes C(5) C(6) 1.380(4) yes C(6) C(9) 1.505(4) yes C(10) C(11) 1.516(5) yes C(11) C(13) 1.534(4) yes C(14) C(15) 1.522(5) yes C(16) C(17) 1.523(5) yes C(1) H(1) 0.99(5) no C(1) H(2) 1.02(4) no C(1) H(3) 0.86(4) no C(2) H(4) 1.01(4) no C(2) H(5) 0.98(3) no C(4) H(6) 0.91(4) no C(5) H(7) 0.94(3) no C(7) H(8) 0.92(3) no C(8) H(9) 0.94(3) no C(9) H(10) 0.91(3) no C(10) H(11) 0.96(3) no C(10) H(12) 0.96(3) no C(11) H(13) 0.92(3) no C(12) H(14) 0.98(4) no C(12) H(15) 0.98(3) no C(13) H(16) 0.93(3) no C(13) H(17) 1.01(4) no C(14) H(18) 0.96(3) no C(14) H(19) 0.93(3) no C(15) H(20) 0.97(3) no C(15) H(21) 0.97(3) no C(16) H(22) 0.99(3) no C(16) H(23) 1.01(3) no C(17) H(24) 0.99(3) no C(17) H(25) 1.03(4) no C(18) H(26) 1.00(4) no C(18) H(27) 0.90(3) no C(18) H(28) 1.04(5) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 86102655