#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000627.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_2000627 loop_ _publ_author_name 'Barkley, J.' 'Harding, M. M.' 'Kariuki, B. M.' 'Namwindwa, E. S.' 'Page, P. C. B.' _publ_section_title ; syn-2-Benzyl-1,3-dithiane 1-oxide ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1689 _journal_page_last 1690 _journal_paper_doi 10.1107/S0108270192000878 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C11 H14 O S2' _chemical_formula_weight 226.35 _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 7.598(3) _cell_length_b 25.635(2) _cell_length_c 5.774(3) _cell_volume 1124.6(7) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.420 _exptl_crystal_density_diffrn 1.337 _exptl_crystal_F_000 480 _cod_data_source_file li0121.cif _cod_data_source_block li0121a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-18 ; _cod_original_cell_volume 1124.6 _cod_original_formula_sum 'C11 H14 O1 S2' _cod_database_code 2000627 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 S1 .51970(10) .01780(4) .7820(2) S2 .4527(2) .12721(5) .8792(2) O1 .6573(4) -.02180(10) .7247(5) C1 .4237(6) .0344(2) .5054(9) C2 .2885(8) .0778(2) .5110(10) C3 .3646(7) .1292(2) .5880(10) C4 .6274(6) .0801(2) .8456(8) C5 .7776(7) .0936(2) .6860(10) C6 .8733(5) .14290(10) .7567(8) C7 .9636(7) .1459(2) .9610(10) C8 1.0527(8) .1901(2) 1.0240(10) C9 1.0533(8) .2328(2) .8820(10) C10 .9650(10) .2308(2) .6760(10) C11 .8745(7) .1861(2) .6150(10) H11 .369(5) .0030(10) .457(7) H12 .529(5) .0440(10) .404(7) H21 .190(7) .068(2) .600(10) H22 .260(7) .082(2) .355(9) H31 .459(6) .147(2) .494(7) H32 .273(6) .154(2) .613(8) H41 .670(5) .0760(10) .999(7) H51 .753(7) .094(2) .537(8) H52 .866(6) .064(2) .702(8) H71 .966(6) .118(2) 1.061(8) H81 1.091(6) .195(2) 1.170(9) H91 1.104(7) .262(2) .920(10) H101 .958(8) .257(2) .570(10) H111 .820(5) .1830(10) .485(6) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 S1 C1 104.3(2) O1 S1 C4 108.9(2) C1 S1 C4 98.7(2) C3 S2 C4 101.0(2) S1 C1 C2 115.3(4) C1 C2 C3 112.8(5) S2 C3 C2 112.9(4) S1 C4 S2 106.0(2) S1 C4 C5 114.5(3) S2 C4 C5 118.0(3) C4 C5 C6 112.9(4) C5 C6 C7 121.5(4) C5 C6 C11 120.8(4) C7 C6 C11 117.7(4) C6 C7 C8 121.6(5) C7 C8 C9 120.3(6) C8 C9 C10 119.3(6) C9 C10 C11 119.9(6) C6 C11 C10 121.2(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 H11 0.955 C1 H12 1.018 C2 H21 0.946 C2 H22 0.929 C3 H31 1.000 C3 H32 0.964 C4 H41 0.948 C5 H51 0.882 C5 H52 1.016 C7 H71 0.914 C8 H81 0.902 C9 H91 0.867 C10 H101 0.902 C11 H111 0.856 S1 O1 1.495(3) S1 C1 1.807(5) S1 C4 1.832(4) S2 C3 1.813(7) S2 C4 1.805(5) C1 C2 1.514(7) C2 C3 1.506(8) C4 C5 1.508(7) C5 C6 1.514(6) C6 C7 1.370(7) C6 C11 1.378(7) C7 C8 1.368(8) C8 C9 1.370(10) C9 C10 1.370(10) C10 C11 1.382(8) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 15938737