#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003659.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_2003659 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1372 _journal_page_last 1374 _publ_section_title ; (2S,4R,5R)-(-)-3-Isopropyl-4-methyl-5-phenyl-1,2,3-oxathiazolidine 2-Oxide ; _chemical_formula_moiety 'C12 H17 N O2 S' _chemical_formula_sum 'C12 H17 N O2 S' _chemical_formula_weight 239.33 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z ' '-x+1/2,-y,z+1/2 ' 'x+1/2,-y+1/2,-z ' '-x,y+1/2,-z+1/2 ' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 7.136(1) _cell_length_b 7.221(1) _cell_length_c 24.405(3) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1257.7(5) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.264 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.6 _cell_measurement_theta_max 13.3 _exptl_absorpt_coefficient_mu 0.232 _cell_measurement_temperature 296 _exptl_crystal_description 'equant fragment' _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.41 _exptl_crystal_size_min 0.30 _exptl_crystal_size_rad ? _exptl_crystal_colour colorless _chemical_compound_source ? _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method '\w scans (rate 4\% min^-1^ in \w)' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 1341 _reflns_number_total 1341 _reflns_number_observed 1219 _reflns_observed_criterion '[I >\s(I)]' _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% -0.6 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.031 _refine_ls_wR_factor_obs 0.036 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.54 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1219 _refine_ls_number_parameters 145 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'w = 4F~o~^2^/\s^2^(F~o~^2^)' _refine_ls_shift/esd_max 0.001 _refine_diff_density_max 0.14 _refine_diff_density_min -0.18 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? International_Tables_Vol_IV_Table_2.3.1 .002 .002 H ? International_Tables_Vol_IV_Table_2.3.1 0 0 O ? International_Tables_Vol_IV_Table_2.3.1 .008 .006 N ? International_Tables_Vol_IV_Table_2.3.1 .004 .003 S ? International_Tables_Vol_IV_Table_2.3.1 .110 .124 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; ; TEXSAN PROCESS (Molecular Structure Corporation, 1985) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S2 0.8883(1) 0.25851(9) 0.54815(2) 0.0511(2) O1 1.0470(3) 0.1106(2) 0.56745(7) 0.0528(4) O6 0.7320(3) 0.2339(3) 0.58579(8) 0.073(1) N3 1.0247(3) 0.4371(2) 0.56643(7) 0.040(1) C4 1.1289(3) 0.3847(3) 0.61623(8) 0.040(1) C5 1.1920(4) 0.1889(3) 0.60281(9) 0.043(1) C7 0.9432(3) 0.6263(3) 0.5636(1) 0.047(1) C8 0.8028(5) 0.6700(4) 0.6084(1) 0.069(1) C9 0.8626(4) 0.6594(4) 0.5066(1) 0.071(1) C10 1.2914(4) 0.5122(4) 0.6281(1) 0.063(1) C11 1.2221(4) 0.0686(3) 0.6523(1) 0.043(1) C12 1.4011(4) 0.0235(4) 0.6689(1) 0.057(1) C13 1.4263(5) -0.0773(4) 0.7172(1) 0.075(1) C14 1.2765(6) -0.1313(4) 0.7479(1) 0.075(1) C15 1.0977(5) -0.0897(4) 0.7307(1) 0.068(1) C16 1.0709(3) 0.0104(4) 0.6832(1) 0.052(1) H4 1.0463 0.3825 0.6467 0.048 H5 1.3059 0.1952 0.5827 0.052 H7 1.0443 0.7107 0.5680 0.057 H8a 0.7728 0.7982 0.6073 0.083 H8b 0.8553 0.6401 0.6430 0.083 H8c 0.6923 0.5992 0.6027 0.083 H9a 0.9471 0.6131 0.4798 0.086 H9b 0.8447 0.7884 0.5011 0.086 H9c 0.7458 0.5972 0.5033 0.086 H10a 1.2455 0.6325 0.6362 0.076 H10b 1.3711 0.5179 0.5969 0.076 H10c 1.3599 0.4662 0.6586 0.076 H12 1.5063 0.0606 0.6477 0.068 H13 1.5494 -0.1084 0.7288 0.089 H14 1.2954 -0.1975 0.7811 0.090 H15 0.9928 -0.1297 0.7516 0.082 H16 0.9473 0.0396 0.6716 0.063 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 S2 0.0569(4) -0.0112(3) -0.0095(3) 0.0464(3) -0.0027(3) 0.0499(3) O1 0.073(1) -0.002(1) -0.009(1) 0.0388(8) -0.0070(7) 0.0465(8) O6 0.056(1) -0.022(1) 0.010(1) 0.066(1) 0.003(1) 0.098(1) N3 0.043(1) -0.006(1) -0.003(1) 0.038(1) 0.0018(8) 0.0394(9) C4 0.046(1) -0.006(1) 0.001(1) 0.037(1) -0.000(1) 0.038(1) C5 0.048(1) -0.001(1) 0.003(1) 0.044(1) -0.001(1) 0.037(1) C7 0.045(1) -0.007(1) -0.009(1) 0.039(1) 0.007(1) 0.058(1) C8 0.058(2) 0.004(2) 0.006(2) 0.057(2) -0.010(2) 0.092(2) C9 0.081(2) -0.004(2) -0.028(2) 0.060(2) 0.013(1) 0.073(2) C10 0.059(2) -0.005(2) -0.026(2) 0.052(1) 0.003(1) 0.079(2) C11 0.055(1) -0.000(1) 0.002(1) 0.035(1) -0.004(1) 0.040(1) C12 0.059(2) -0.003(2) -0.009(1) 0.052(1) 0.005(1) 0.061(2) C13 0.078(2) 0.001(2) -0.027(2) 0.067(2) 0.010(2) 0.079(2) C14 0.111(3) -0.003(2) -0.013(2) 0.060(2) 0.014(2) 0.055(2) C15 0.091(2) -0.002(2) 0.012(2) 0.059(2) 0.012(1) 0.054(1) C16 0.060(2) 0.002(1) 0.007(1) 0.047(1) 0.003(1) 0.050(1)