#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100264.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_1100264 loop_ _publ_author_name C.Reichardt H.-P.Erfurt K.Harms G.Schafer _journal_name_full Eur.J.Org.Chem. _journal_page_first 439 _journal_year 2002 _chemical_formula_moiety ; C13 H13 N1 O1 S1 ; _chemical_formula_sum 'C13 H13 N O S' _chemical_melting_point 424.15 _chemical_name_systematic ; (-)-(S)-4-Aminophenyl-4-methylphenylsulfoxide ; _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 5.753(1) _cell_length_b 8.297(1) _cell_length_c 25.098(2) _cell_volume 1197.994 _diffrn_ambient_temperature 213 _exptl_crystal_colour colorless. _exptl_crystal_density_diffrn 1.282 _exptl_crystal_description plate _exptl_crystal_preparation 'acetone/petroleum ether(40-60)' _refine_ls_R_factor_gt 4.79 _refine_ls_wR_factor_gt 4.79 _cod_original_formula_sum 'C13 H13 N1 O1 S1' _cod_database_code 1100264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 -x,1/2+y,1/2-z 4 1/2+x,1/2-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 S 0.39590(17) 0.07671(10) 0.88649(3) O1 O 0.5534(5) 0.1563(3) 0.92669(9) N1 N 0.2728(9) -0.5816(5) 0.97031(15) H1 H 0.363(11) -0.664(7) 0.964(2) H2 H 0.181(7) -0.584(5) 0.9956(15) C1 C 0.3600(6) -0.1271(4) 0.90522(11) C2 C 0.5273(7) -0.2463(4) 0.89643(13) H3 H 0.648(7) -0.222(4) 0.8764(13) C3 C 0.4955(7) -0.3979(4) 0.91760(14) H4 H 0.598(8) -0.474(5) 0.9126(15) C4 C 0.3008(7) -0.4336(5) 0.94909(13) C5 C 0.1347(7) -0.3125(5) 0.95750(13) H5 H -0.005(6) -0.341(4) 0.9805(13) C6 C 0.1634(6) -0.1608(5) 0.93561(13) H6 H 0.040(7) -0.063(5) 0.9419(14) C7 C 0.5703(6) 0.0563(4) 0.82791(12) C8 C 0.7814(7) 0.1353(5) 0.82641(16) H7 H 0.813(7) 0.183(5) 0.8569(13) C9 C 0.9077(8) 0.1358(5) 0.77949(15) H8 H 1.060(9) 0.192(6) 0.7782(17) C10 C 0.8301(6) 0.0573(5) 0.73403(13) C11 C 0.6161(8) -0.0224(5) 0.73710(14) H9 H 0.563(7) -0.072(5) 0.7087(15) C12 C 0.4880(8) -0.0245(4) 0.78294(14) H10 H 0.335(7) -0.073(5) 0.7818(14) C13 C 0.9685(10) 0.0631(8) 0.68338(17) H11 H 1.136(10) 0.044(6) 0.6915(18) H12 H 0.922(15) -0.030(9) 0.657(3) H13 H 0.926(11) 0.148(7) 0.663(2) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 N 0.68 O 0.68 S 1.02