#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000529.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_2000529 loop_ _publ_author_name 'Ginderow, D.' 'Mornon, J.-P.' 'Erdelmeier, I.' 'Dansette, P.' 'Mansuy, D.' _publ_section_title ; Structure du 2,3-dihydro-3-(2-hydroxy\'ethylthio)benzo[b]thioph\`ene 1-oxyde, C~10~H~12~O~2~S~2~ ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1808 _journal_page_last 1810 _journal_paper_doi 10.1107/S0108270192002002 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C10 H12 O2 S2' _chemical_formula_weight 228.33 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yab' _space_group_name_H-M_alt 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 92.13 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.398(7) _cell_length_b 8.128(3) _cell_length_c 7.937(3) _cell_volume 1057.1(7) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 4.27 _exptl_crystal_density_diffrn 1.434 _exptl_crystal_F_000 480 _cod_data_source_file pa0269.cif _cod_data_source_block pa0269a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-17 ; _cod_original_cell_volume 1057.14 _cod_original_sg_symbol_H-M 'P 21/a' _cod_database_code 2000529 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z 3 -x,-y,-z 4 x+1/2,-y+1/2,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S(1) .16480(10) .5000(2) .3672(2) S(2) .13450(10) .9973(2) .3412(2) O(1) .2115(3) .5180(7) .2075(6) O(2) .1444(3) .8793(6) -.1503(5) C(2) .1786(3) .6913(8) .4827(7) C(3) .1060(3) .8063(7) .4436(6) C(3a) .0407(3) .7098(6) .3520(6) C(4) -.0360(3) .7643(7) .3063(7) C(5) -.0897(3) .6610(9) .2235(8) C(6) -.0684(4) .5022(9) .1884(7) C(7) .0069(4) .4452(7) .2324(7) C(7a) .0612(3) .5511(6) .3132(6) C(1') .1749(3) .9277(8) .1420(7) C(2') .1125(4) .9268(9) .0041(7) H(2a) .181(3) .644(7) .609(7) H(2b) .238(4) .730(7) .446(7) H(3) .081(3) .836(7) .545(7) H(4) -.049(3) .858(8) .336(7) H(5) -.143(4) .639(7) .212(7) H(6) -.103(3) .455(7) .135(7) H(7) .024(3) .362(8) .207(7) H(1'a) .228(4) .998(8) .086(7) H(1'b) .210(3) .826(8) .149(7) H(2'a) .094(3) 1.040(8) -.011(7) H(2'b) .055(3) .857(7) .042(7) H(O2) .195(4) .921(7) -.170(7) 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(7a) 106.4(2) O(1) S(1) C(2) 106.4(3) C(7a) S(1) C(2) 91.2(3) C(3) S(2) C(1') 103.3(3) C(3) C(2) S(1) 109.7(4) C(3a) C(3) S(2) 114.9(3) C(2) C(3) S(2) 113.5(4) C(4) C(3a) C(7a) 118.4(5) C(4) C(3a) C(3) 126.4(5) S(1) O(1) H(O2) 125(2) H(O2) O(2) C(2') 115(4) H(2a) C(2) H(2b) 111(4) H(2a) C2) C(3) 114(3) H(2a) C(2) S(1) 100(3) H(2b) C(2) C(3) 118(3) H(2b) C(2) S(1) 102(3) H(3) C(3) C(3a) 103(3) H(3) C(3) C(2) 110(3) H(3) C(3) S(2) 107(4) H(4) C(4) C(5) 123(4) H(4) C(4) C(3a) 117(4) H(5) C(5) C(4) 118(4) H(5) C(5) C(6) 120(4) C(7a) C(3a) C(3) 115.2(4) C(5) C(4) C(3a) 119.8(5) C(4) C(5) C(6) 120.8(5) (7) C(6) C(5) 120.5(6) C(3a) C(7a) C(7) 122.2(5) C(3a) C(7a) S(1) 113.8(4) C(7) C(7a) S(1) 123.9(4) C(2') C(1') S(2) 112.4(4) O(2) C(2') C(1') 112.3(5) H(6) C(6) C(7) 127(4) H(6) C(6) C(5) 112(4) H(7) C(7) C(6) 125(4) H(7) C(7) C(7a) 116(4) H(1'b) C(1') H(1'a) 89(5) H(1'b) C(1') C(2') 115(3) H(1'b) C(1') S(2) 116(3) H(1'a) C(1') C(2') 104(3) H(1'a) C(1') S(2) 119(3) H(2'a) C(2') H(2'b) 104(5) H(2'a) C(2') O(2) 106(3) H(2'a) C(2') C(1') 107(3) H(2'b) C(2') O(2) 115(3) H(2'b) C(2') C(1') 111(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance S(1) O(1) 1.512(5) S(1) C(7a) 1.786(5) S(1) C(2) 1.815(6) S(2) C(3) 1.821(5) S(2) C(1') 1.827(6) O(2) C(2') 1.404(7) C(2) C(3) 1.537(8) C(3) C(3a) 1.494(7) O(2) H(O2) 0.92(6) C(2) H(2a) 1.07(6) C(2) H(2b) 1.08(6) C(3) H(3) 0.95(6) C(4) H(4) 0.84(6) C(5) H(5) 0.91(6) C(3a) C(4) 1.370(7) C(3a) C(7a) 1.371(7) C(4) C(5) 1.367(8) C(5) C(6) 1.369(10) C(6) C(7) 1.352(9) C(7) C(7a) 1.379(8) C(1') C(2') 1.471(8) C(6) H(6) 0.80(6) C(7) H(7) 0.76(6) C(1') H(1'b) 1.01(6) C(1') H(1'a) 1.15(6) C(2') H(2'a) 0.98(6) C(2') H(2'b) 1.15(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053377