A γ-hydroxyvinylsulfoximine, C~23~H~31~NO~3~S
Berger, B.; Bolte, M.; Acta Crystallographica Section C 50 (1994) 1281–1282; doi:10.1107/S0108270194000818

data_2009983
_publ_section_title
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 A \g-hydroxyvinylsulfoximine, C~23~H~31~NO~3~S
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1281
_journal_page_last               1282
_journal_paper_doi               10.1107/S0108270194000818
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C23 H31 N O3 S'
_chemical_formula_weight         401.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.7070(10)
_cell_length_b                   10.1160(10)
_cell_length_c                   23.262(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      42
_cell_measurement_theta_min      13
_cell_volume                     2284.2(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4197
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       'transparent block'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       '\c = 0.027(1)'
_refine_ls_extinction_method
'empirical, F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   2.60
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3839
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          3839
_reflns_number_total             3839
_reflns_observed_criterion       '[F~o~ > 0.0\s(F~o~)]'
_cod_data_source_file            na1066.cif
_cod_data_source_block           na1066_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0002F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2009983