17α-Benzyl-17β-hydroxy-16-hydroxyimino-3-methoxyestra-1,3,5(10)-triene
Stankovic, S.; Lazar, D.; Miljkovic, D.; Medic-Mijacevic, L.; Gasi, K.; Kovacevic, R.; Courseille, C.; Acta Crystallographica Section C 52 (1996) 2037–2040; doi:10.1107/S0108270195011309

data_2005258
_publ_section_title
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 17\a-Benzyl-17\b-hydroxy-16-hydroxyimino-3-methoxyestra-1,3,5(10)-triene
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2037
_journal_page_last               2040
_journal_paper_doi               10.1107/S0108270195011309
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C26 H31 N O3'
_chemical_formula_weight         405.54
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source           'SHELX86 (Sheldrick, 1985)'
_cell_angle_alpha                102.00(2)
_cell_angle_beta                 100.16(2)
_cell_angle_gamma                80.99(3)
_cell_formula_units_Z            2
_cell_length_a                   7.345(3)
_cell_length_b                   10.532(3)
_cell_length_c                   15.129(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      13.3
_cell_volume                     1118.0(6)
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'CSU88 (Vickovi\'c, 1988)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2830
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.42
_refine_ls_number_parameters     279
_refine_ls_number_reflns         2053
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.205
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.023461F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          2053
_reflns_number_total             2830
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ka1137.cif
_cod_data_source_block           ka1137a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.023461F^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) +
0.023461F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1118.1(6)
_cod_database_code               2005258