(20<i>S</i>)-6β-Methoxy-20-(<i>p</i>-toluenesulfonyloxymethyl)-3α,5-cyclo-5α-pregnane
Ketuly, Kamal A.; Yufit, Dmitrii S.; Brooks, Charles J.W.; Freer, Andrew A.; Acta Crystallographica Section C 53 (1997) 981–982; doi:10.1107/S0108270197003570

data_2006284
_publ_contact_author
;
  Dr. D.S.Yufit
  Chemistry Department
  University of Glasgow
  Glasgow G12 8QQ
  Scotland
;
_publ_section_title
(20<i>S</i>)-6\b-Methoxy-20-(<i>p</i>-toluenesulfonyloxymethyl)-3\a,5-cyclo-5\a-pregnane
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              981
_journal_page_last               982
_journal_paper_doi               10.1107/S0108270197003570
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C30 H44 O4 S'
_chemical_formula_weight         500.71
_chemical_name_systematic
;
(20S)-6\b-methoxy-20-(p-toluenesulfonoxymethyl)-3\a,5-
cyclo-5\a-pregnane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3890(10)
_cell_length_b                   16.073(3)
_cell_length_c                   12.161(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      11.6
_cell_volume                     1387.6(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            5301
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.10(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    'see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_obs          .0395
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.06P)^2^+0.06P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1190
_refine_ls_wR_factor_obs         .0948
_reflns_number_observed          3058
_reflns_number_total             4614
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1146.cif
_cod_data_source_block           dkb1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.06P)^2^+0.06P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.06P)^2^+0.06P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006284