#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/06/1100657.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_1100657 loop_ _publ_author_name 'Soh-ichi, Kitoh' 'Hitoshi, Senda' 'Ko-Ki, Kunimoto' _publ_section_title ; Crystal Structures of Chiral and Racemic 4-Methyl-5-phenyl-1,3-oxazolidine- 2-thione ; _journal_name_full ' Analytical Sciences' _journal_page_first x15 _journal_page_last x16 _journal_volume 19 _journal_year 2003 _chemical_formula_moiety 'C10 H11 N O S ' _chemical_formula_sum 'C10 H11 N O S' _chemical_formula_weight 193.26 _chemical_melting_point ? _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 99.433(1) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 27.238(4) _cell_length_b 6.0517(8) _cell_length_c 11.726(3) _cell_measurement_reflns_used ? _cell_measurement_temperature 123.2 _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 1906.7(6) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.9575 _diffrn_measured_fraction_theta_max 0.9575 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 8854 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _exptl_absorpt_coefficient_mu 0.296 _exptl_absorpt_correction_type none _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.346 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.130 _exptl_crystal_size_min 0.110 _exptl_crystal_size_rad ? _refine_diff_density_max 0.27 _refine_diff_density_min -0.15 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.930 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 162 _refine_ls_number_reflns 1765 _refine_ls_R_factor_gt 0.0279 _refine_ls_shift/su_max 0.0009 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0341 _reflns_number_gt 1657 _reflns_number_total 2096 _reflns_threshold_expression F^2^>2.0\s(F^2^) _[local]_cod_chemical_formula_sum_orig 'C10 H11 N O S ' _cod_database_code 1100657 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S(1) S 0.47541(1) 0.19665(6) 0.06028(3) 0.02594(9) Uani 1.00 d . . . O(1) O 0.42012(3) 0.3229(2) 0.21174(8) 0.0236(2) Uani 1.00 d . . . N(1) N 0.45340(4) 0.6025(2) 0.1329(1) 0.0230(3) Uani 1.00 d . . . C(1) C 0.44953(4) 0.3849(2) 0.1354(1) 0.0215(3) Uani 1.00 d . . . C(2) C 0.41972(5) 0.7130(2) 0.2008(1) 0.0214(3) Uani 1.00 d . . . C(3) C 0.41173(5) 0.5176(2) 0.2803(1) 0.0217(3) Uani 1.00 d . . . C(4) C 0.37326(5) 0.7964(3) 0.1230(1) 0.0258(3) Uani 1.00 d . . . C(5) C 0.36193(5) 0.4990(2) 0.3200(1) 0.0207(3) Uani 1.00 d . . . C(6) C 0.34871(5) 0.6625(2) 0.3932(1) 0.0253(3) Uani 1.00 d . . . C(7) C 0.30426(5) 0.6459(3) 0.4361(1) 0.0292(4) Uani 1.00 d . . . C(8) C 0.27307(5) 0.4668(3) 0.4074(1) 0.0269(3) Uani 1.00 d . . . C(9) C 0.28574(5) 0.3056(3) 0.3341(1) 0.0279(3) Uani 1.00 d . . . C(10) C 0.33011(5) 0.3219(2) 0.2902(1) 0.0258(3) Uani 1.00 d . . . H(1) H 0.4686(6) 0.666(3) 0.084(2) 0.033(5) Uiso 1.00 d . . . H(2) H 0.4363(5) 0.831(3) 0.245(1) 0.026(3) Uiso 1.00 d . . . H(3) H 0.4370(6) 0.522(3) 0.347(1) 0.026(4) Uiso 1.00 d . . . H(4) H 0.3571(6) 0.676(3) 0.080(2) 0.031(4) Uiso 1.00 d . . . H(5) H 0.3823(6) 0.904(3) 0.071(2) 0.031(5) Uiso 1.00 d . . . H(6) H 0.3514(6) 0.861(3) 0.169(2) 0.031(4) Uiso 1.00 d . . . H(7) H 0.3701(6) 0.785(3) 0.414(1) 0.030(4) Uiso 1.00 d . . . H(8) H 0.2952(6) 0.758(3) 0.485(2) 0.035(5) Uiso 1.00 d . . . H(9) H 0.2430(6) 0.455(3) 0.438(2) 0.032(4) Uiso 1.00 d . . . H(10) H 0.2642(7) 0.183(3) 0.314(2) 0.033(5) Uiso 1.00 d . . . H(11) H 0.3386(7) 0.211(4) 0.239(2) 0.031(5) Uiso 1.00 d . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ;