Structural studies of intermediates in the synthesis of mifepristone (RU 486). I. An 11β-substituted steroid
Sagar, M.B.; Ravikumar, K.; Rao, A.V.R.; Reddy, M.M.; Singh, A.K.; Acta Crystallographica Section C 50 (1994) 2089–2093; doi:10.1107/S0108270194003008

data_2010312
_publ_section_title
;
 Structural studies of intermediates in the synthesis of mifepristone
 (RU 486). I. An 11\b-substituted steroid
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2089
_journal_page_last               2093
_journal_paper_doi               10.1107/S0108270194003008
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C31 H41 N1 O4'
_chemical_formula_sum            'C31 H41 N O4'
_chemical_formula_weight         491.7
_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'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.997(2)
_cell_length_b                   12.780(2)
_cell_length_c                   21.163(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      19
_cell_measurement_theta_min      4
_cell_volume                     2703.8(9)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2068
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       cubes
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_number_parameters     325
_refine_ls_number_reflns         1631
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + 0.0012F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          1631
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            li1089.cif
_cod_data_source_block           li1089a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + 0.0012F^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 +
0.0012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C31 H41 N1 O4'
_cod_database_code               2010312