#------------------------------------------------------------------------------ #$Date: 2017-08-08 18:53:33 +0300 (Tue, 08 Aug 2017) $ #$Revision: 199648 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/00/2000003.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2000003 loop_ _publ_author_name 'Maignan, C.' 'Leblanc, M.' _publ_section_title ; Room-temperature structure of \a--\b ethylenic sulfoxide C~15~H~18~OS: (-)-4,5-dimethyl-1-p-tolylsulfinyl-1,4-cyclohexadiene ; _journal_issue 5 _journal_name_full ; Acta Crystallographica, Section C: Crystal Structure Communications ; _journal_page_first 915 _journal_page_last 917 _journal_paper_doi 10.1107/s0108270189013132 _journal_volume 46 _journal_year 1990 _chemical_formula_sum 'C15 H18 O S' _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.263(2) _cell_length_b 7.965(2) _cell_length_c 26.51(1) _cell_volume 1322.446 _diffrn_ambient_temperature ? _exptl_crystal_density_diffrn 1.24 _refine_ls_R_factor_gt 0.048 _refine_ls_wR_factor_gt 0.048 _cod_original_formula_sum 'C15 H18 O1 S1' _cod_database_code 2000003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.2651(5) 0.0449(3) 0.1058(1) O1 O 0.3962(9) -0.1103(6) 0.1045(2) C1 C 0.226(1) 0.1061(7) 0.1702(2) C2 C 0.047(1) 0.1853(8) 0.1834(3) C3 C 0.014(2) 0.2296(8) 0.2364(3) C4 C 0.170(1) 0.1743(8) 0.2725(3) C5 C 0.351(1) 0.0945(7) 0.2587(3) C6 C 0.393(1) 0.0589(9) 0.2052(3) C7 C 0.439(1) 0.2141(9) 0.0850(2) C8 C 0.639(1) 0.1784(9) 0.0678(2) C9 C 0.766(2) 0.3051(9) 0.0491(2) C10 C 0.694(1) 0.4721(9) 0.0479(2) C11 C 0.490(2) 0.5028(8) 0.0655(2) C12 C 0.355(1) 0.3782(8) 0.0843(2) C13 C 0.120(1) 0.2076(9) 0.3288(2) C14 C 0.512(1) 0.0336(9) 0.2969(3) C15 C 0.832(2) 0.6131(8) 0.0297(3) H1 H -0.071(2) 0.2167(8) 0.1554(3) H2 H -0.138(2) 0.1769(8) 0.2476(3) H3 H 0.006(2) 0.3649(8) 0.2386(3) H4 H 0.419(1) -0.0745(9) 0.2015(3) H5 H 0.536(1) 0.1254(9) 0.1946(3) H6 H 0.698(1) 0.0509(9) 0.0688(2) H7 H 0.924(2) 0.2758(9) 0.0352(2) H8 H 0.432(2) 0.6304(8) 0.0646(2) H9 H 0.196(1) 0.4060(8) 0.0975(2) H10 H -0.031(1) 0.2726(9) 0.3319(2) H11 H 0.245(1) 0.2837(9) 0.3451(2) H12 H 0.110(1) 0.0894(9) 0.3486(2) H13 H 0.644(1) -0.0265(9) 0.2776(3) H14 H 0.437(1) -0.0553(9) 0.3221(3) H15 H 0.572(1) 0.1390(9) 0.3184(3) H16 H 0.985(2) 0.5638(8) 0.0175(3) H17 H 0.857(2) 0.7018(8) 0.0599(3) H18 H 0.755(2) 0.6753(8) -0.0016(3) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 O 0.68 S 1.02