Structural Studies of Intermediates in the Synthesis of Mifepristone (RU 486). II. Structure of a β-Epoxy Steroid
Bidya Sagar, M.; Ravikumar, K.; Rama Rao, A. V.; Machender Reddy, M.; Singh, A. K.; Acta Crystallographica Section C 51 (1995) 451–454; doi:10.1107/S0108270194008589

data_2003300
_publ_section_title
;
 Structural Studies of Intermediates in the Synthesis of Mifepristone
 (RU 486). II. Structure of a \b-Epoxy Steroid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              451
_journal_page_last               454
_journal_paper_doi               10.1107/S0108270194008589
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H30 O4'
_chemical_formula_sum            'C23 H30 O4'
_chemical_formula_weight         370.5
_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'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 106.11(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.877(2)
_cell_length_b                   12.179(3)
_cell_length_c                   9.734(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      19
_cell_measurement_theta_min      4
_cell_volume                     1011.0(4)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1549
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.952
_refine_ls_number_parameters     243
_refine_ls_number_reflns         1286
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^F + 0.0063F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          1286
_reflns_number_total             1404
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            vj1006.cif
_cod_data_source_block           vj1006a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^F + 0.0063F^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 +
0.0063F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003300