Structural Studies of Intermediates in the Synthesis of Mifepristone (RU 486). III. 3,3-Ethylenedioxy-5(10),9(11)-estradien-17-one
Bidyasagar, M.; Ravikumar, K.; Rama Rao, A. V.; Sarma, B. V. N. B. S.; Singh, A. K.; Acta Crystallographica Section C 51 (1995) 1327–1330; doi:10.1107/S010827019401468X

data_2003726
_publ_section_title
;
 Structural Studies of Intermediates in the Synthesis of Mifepristone
 (RU 486). III. 3,3-Ethylenedioxy-5(10),9(11)-estradien-17-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1327
_journal_page_last               1330
_journal_paper_doi               10.1107/S010827019401468X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H26 O3'
_chemical_formula_weight         314.4
_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, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.572(1)
_cell_length_b                   13.250(2)
_cell_length_c                   17.376(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      2
_cell_volume                     1743.3(4)
_computing_cell_refinement       'Siemens P3 4.21/V'
_computing_data_collection       'Siemens P3 4.21/V'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_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       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1365
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1046
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.09028F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1046
_reflns_number_total             1346
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            vj1011.cif
_cod_data_source_block           vj1011a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.09028F^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)+0.09028F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003726