Structure determination of (1<i>S</i>;S~<i>s~</i>)-3-methoxy-1-phenyl-2-(<i>p</i>-tolylsulfinyl)-2-propen-1-ol (C~17~H~18~O~3~S)
Retoux, R.; Guillot, C.; Maignan, C.; Acta Crystallographica Section C 49 (1993) 629–630; doi:10.1107/S0108270192011235

data_2001923
_publ_section_title
;
 Structure determination of
 (1<i>S</i>;S~<i>s~</i>)-3-methoxy-1-phenyl-2-(<i>p</i>-tolylsulfinyl)-2-propen-1-ol
 (C~17~H~18~O~3~S)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              629
_journal_page_last               630
_journal_paper_doi               10.1107/S0108270192011235
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H18 O3 S'
_chemical_formula_weight         302.39
_chemical_melting_point          396
_chemical_name_common
;
(1S ; S~s~)-1-hydroxy-3-methoxy-1- phenyl-2-p-tolylsulfinylpropene
;
_chemical_name_systematic
;
(1S ; S~s~)-1-hydroxy-3-methoxy-1- phenyl-2-p-tolylsulfinylpropene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.0123(5)
_cell_length_b                   7.5297(9)
_cell_length_c                   29.094(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      14
_cell_volume                     1536.0(10)
_computing_cell_refinement       'DIF4 (Stoe & Co., 1987)'
_computing_data_collection       'DIF4 (Stoe & Co., 1987)'
_computing_data_reduction        'REDU4 (Stoe & Co., 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'Shelxs86 (Sheldrick, 1985) option PATT'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       ' Stoe Siemens AED2'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine focus Siemens Mo X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            4208
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.078
_exptl_absorpt_correction_T_min  0.021
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.361
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    'All H-atom parameters refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1210
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' \s2.193/( \s^2^(F) + 0.0002 F^2^ ) '
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          1210
_reflns_number_total             2206
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1027.cif
_cod_data_source_block           po4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      ' P 21 21 21 '
_cod_original_formula_sum        ' C17 H18 O3 S '
_cod_database_code               2001923