#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003711.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_2003711 loop_ _publ_author_name 'Adams, H.' 'Bailey, N. A.' 'Jones, D. N.' 'Aversa, M. C.' 'Bonaccorsi, P.' 'Giannetto, P.' _publ_section_title ; An Enantiopure Isobornylsulfinylcyclohexene Derivative, C~19~H~30~O~5~S ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1357 _journal_page_last 1359 _journal_paper_doi 10.1107/S0108270195000746 _journal_volume 51 _journal_year 1995 _chemical_formula_sum 'C19 H30 O5 S' _chemical_formula_weight 370.51 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.755(5) _cell_length_b 7.068(7) _cell_length_c 40.62(5) _cell_measurement_reflns_used 18 _cell_measurement_temperature 288 _cell_measurement_theta_max 7 _cell_measurement_theta_min 2 _cell_volume 1939(3) _diffrn_measurement_device 'Nicolet R3' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 3655 _diffrn_reflns_theta_max 20 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time 300 _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 0.183 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.269 _exptl_crystal_description Block _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_size_rad 0.4? _refine_diff_density_max 0.55 _refine_diff_density_min -0.51 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.710 _refine_ls_hydrogen_treatment 'refxyz using a riding mode' _refine_ls_number_parameters 226 _refine_ls_number_reflns 1567 _refine_ls_R_factor_obs 0.0766 _refine_ls_shift/esd_max 0.013 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.0773 _reflns_number_observed 1567 _reflns_number_total 2241 _reflns_observed_criterion F>3\s(F) _cod_data_source_file na1130.cif _cod_data_source_block na1130a _cod_original_formula_sum 'C19 H30 O5 S1' _cod_database_code 2003711 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(1) .5183(5) .8788(3) .3572(1) .078(1) O(1) .7218(13) .8751(12) .3419(2) .132(4) O(2) .3270(11) .4195(9) .2796(1) .077(3) O(3) -.1132(11) .2478(10) .3008(2) .101(3) O(4) .1451(10) .0464(10) .3015(1) .075(3) O(5) .9436(10) 1.0385(13) .3896(3) .158(5) C(1) .4017(15) .6575(13) .3492(2) .062(4) C(2) .2019(14) .6315(14) .3632(2) .077(4) C(3) .0713(14) .5092(14) .3405(3) .084(4) C(4) .1839(13) .3320(12) .3305(2) .061(4) C(5) .3760(14) .3782(14) .3123(2) .067(4) C(6) .4848(17) .5453(12) .3265(2) .068(4) C(7) .0498(16) .2092(14) .3083(2) .072(4) C(8) .0416(18) -.0763(14) .2800(2) .099(5) C(9) .5584(14) .8529(12) .4009(2) .060(3) C(10) .6152(12) 1.0359(11) .4169(2) .047(3) C(11) .4506(14) 1.1807(12) .4180(2) .072(4) C(12) .5125(18) 1.3165(13) .4459(2) .088(5) C(13) .7112(19) 1.2341(14) .4570(2) .086(5) C(14) .8566(19) 1.2799(17) .4280(3) .112(6) C(15) .7853(14) 1.1466(15) .4020(3) .089(4) C(16) .674(2) 1.0232(15) .4543(2) .100(5) C(17) .867(3) .9131(18) .4595(3) .236(11) C(18) .514(3) .9474(18) .4753(3) .254(14) C(19) .476(3) .387(2) .2565(2) .148(7) H(O5) .8996 .9633 .3713 .195 H(2A) .2131 .5905 .3842 .096 H(2B) .1408 .7532 .3659 .096 H(3A) .0374 .5802 .3211 .104 H(3B) -.0473 .4738 .3519 .104 H(4) .2193 .2650 .3502 .089 H(5) .4621 .2707 .3142 .082 H(6) .6169 .5721 .3191 .078 H(8A) .1163 -.1905 .2770 .096 H(8B) .0233 -.0151 .2591 .096 H(8C) -.0852 -.1063 .2893 .096 H(9A) .6626 .7627 .4043 .067 H(9B) .4387 .8074 .4108 .067 H(11A) .4406 1.2470 .3974 .082 H(11B) .3263 1.1214 .4230 .082 H(12A) .4178 1.3152 .4636 .111 H(12B) .5278 1.4434 .4379 .111 H(13) .7584 1.2768 .4780 .093 H(14A) .9915 1.2543 .4340 .146 H(14B) .8447 1.4093 .4211 .146 H(15) .7354 1.2096 .3827 .120 H(17A) .9675 .9628 .4452 .060 H(17B) .8457 .7818 .4546 .060 H(17C) .9087 .9257 .4820 .060 H(18A) .5201 .8117 .4754 .147 H(18B) .3877 .9869 .4668 .147 H(18C) .5291 .9941 .4973 .147 H(19A) .4294 .4219 .2350 .161 H(19B) .5106 .2552 .2565 .161 H(19C) .5902 .4612 .2619 .161 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 O(1) S(1) C(1) 108.2(5) yes C(1) S(1) C(9) 99.0(4) yes C(7) O(4) C(8) 114.4(8) yes S(1) C(1) C(6) 117.4(8) yes C(1) C(2) C(3) 111.3(8) yes C(3) C(4) C(5) 112.2(7) yes C(5) C(4) C(7) 109.6(7) yes O(2) C(5) C(6) 108.4(7) yes C(1) C(6) C(5) 121.6(10) yes O(3) C(7) C(4) 124.8(9) yes S(1) C(9) C(10) 112.2(6) yes C(9) C(10) C(15) 117.8(7) yes C(9) C(10) C(16) 115.7(7) yes C(15) C(10) C(16) 103.1(8) yes C(11) C(12) C(13) 102.5(8) yes C(12) C(13) C(16) 101.9(9) yes C(13) C(14) C(15) 101.5(9) yes O(5) C(15) C(14) 110.4(9) yes C(10) C(16) C(13) 93.2(7) yes C(13) C(16) C(17) 110.2(11) yes C(13) C(16) C(18) 116.0(10) yes O(1) S(1) C(9) 105.5(4) yes C(5) O(2) C(19) 115.7(8) yes S(1) C(1) C(2) 116.3(7) yes C(2) C(1) C(6) 125.0(9) yes C(2) C(3) C(4) 109.6(8) yes C(3) C(4) C(7) 108.9(8) yes O(2) C(5) C(4) 107.7(7) yes C(4) C(5) C(6) 113.3(7) yes O(3) C(7) O(4) 126.4(9) yes O(4) C(7) C(4) 108.6(8) yes C(9) C(10) C(11) 114.2(7) yes C(11) C(10) C(15) 102.7(7) yes C(11) C(10) C(16) 101.1(7) yes C(10) C(11) C(12) 104.2(8) yes C(12) C(13) C(14) 104.5(8) yes C(14) C(13) C(16) 104.7(9) yes O(5) C(15) C(10) 116.0(9) yes C(10) C(15) C(14) 106.6(9) yes C(10) C(16) C(17) 112.0(9) yes C(10) C(16) C(18) 113.3(11) yes C(17) C(16) C(18) 111.1(11) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S(1) O(1) 1.510(9) yes S(1) C(9) 1.802(8) yes O(2) C(19) 1.395(16) yes O(4) C(7) 1.347(13) yes O(5) H(O5) 0.96 yes C(1) C(2) 1.476(14) yes C(2) C(3) 1.542(14) yes C(4) C(5) 1.529(13) yes C(5) C(6) 1.507(13) yes C(10) C(11) 1.512(12) yes C(10) C(16) 1.575(13) yes C(12) C(13) 1.531(17) yes C(13) C(16) 1.516(15) yes C(16) C(17) 1.54(2) yes O(1) O(5) 2.708(12) yes S(1) C(1) 1.781(10) yes O(2) C(5) 1.399(10) yes O(3) C(7) 1.175(13) yes O(4) C(8) 1.416(12) yes O(5) C(15) 1.407(13) yes C(1) C(6) 1.341(13) yes C(3) C(4) 1.520(13) yes C(4) C(7) 1.545(13) yes C(9) C(10) 1.498(11) yes C(10) C(15) 1.516(13) yes C(11) C(12) 1.544(13) yes C(13) C(14) 1.567(16) yes C(14) C(15) 1.498(16) yes C(16) C(18) 1.48(2) yes O(1) H(O5) 1.81 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 10981520