#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000474.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_2000474 loop_ _publ_author_name 'Barkley, J.' 'Dodd, I. M.' 'Harding, M. M.' 'Namwindwa, E. S.' 'Page, P. C. B.' _publ_section_title ; anti-2-Methyl-1,3-dithiane 1,1,3-trioxide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2039 _journal_page_last 2040 _journal_paper_doi 10.1107/S0108270192002749 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C5 H10 O3 S2' _chemical_formula_weight 182.25 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.0190(10) _cell_length_b 14.5220(10) _cell_length_c 6.0590(10) _cell_volume 793.57(17) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.593 _exptl_crystal_density_diffrn 1.525 _cod_data_source_file li0123.cif _cod_data_source_block li0123a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 ; _cod_original_cell_volume 793.7 _cod_database_code 2000474 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 x+1/2,-y+1/2,-z 4 -x,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S(1) .57750(10) .34572(7) .5608(2) S(2) .44680(10) .47063(7) .8954(2) O(1) .6043(4) .3354(2) .3292(5) C(1) .3193(5) .3753(3) .9216(8) C(2) .4880(4) .4551(3) .6013(7) C(3) .3932(5) .2817(3) .8824(8) C(4) .5853(6) .5319(3) .5186(9) C(6) .4409(5) .2671(3) .6444(8) O(2) .7012(3) .3396(2) .7066(6) O(3) .3544(3) .5562(2) .9034(6) H(4) .6544 .5513 .5959 H(3) .3797 .2653 .5540 H(2) .3752 .4424 .5435 H(1) .4810 .2054 .6369 H(7) .2807 .3703 1.0591 H(6) .4917 .2640 .9890 H(5) .5250 .5947 .5357 H(8) .2397 .3873 .8002 H(9) .6058 .5307 .3595 H(10) .2999 .2313 .9426 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(1) S(1) C(2) 107.6(2) O(1) S(1) C(6) 109.5(2) O(1) S(1) O(2) 117.9(2) C(2) S(1) C(6) 102.7(2) C(2) S(1) O(2) 108.8(2) C(6) S(1) O(2) 109.3(2) C(1) S(2) C(2) 96.9(2) C(1) S(2) O(3) 106.2(2) C(2) S(2) O(3) 104.3(2) S(2) C(1) C(3) 112.9(3) S(2) C(2) C(4) 110.5(3) C(1) C(3) C(6) 113.2(4) S(1) C(2) S(2) 109.4(2) S(1) C(2) C(4) 110.3(3) S(1) C(6) C(3) 112.5(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S(1) O(1) 1.432(3) S(1) C(2) 1.798(4) S(1) C(6) 1.754(5) S(1) O(2) 1.426(3) S(2) C(1) 1.807(4) S(2) C(2) 1.834(4) S(2) O(3) 1.497(3) C(1) C(3) 1.533(6) C(1) H(7) 0.905 C(1) H(8) 1.043 C(2) C(4) 1.505(6) C(2) H(2) 1.091 C(3) C(6) 1.520(7) C(3) H(6) 1.128 C(3) H(10) 1.173 C(4) H(4) 0.830 C(4) H(5) 1.069 C(4) H(9) 0.982 C(6) H(3) 0.779 C(6) H(1) 0.968 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053352