17α-Benzyl-3β,17β-dihydroxy-5-androstene
Stanković, S.; Miljković, D.; Medić-Mijačević, L.; Gaši, K.; Courseille, C.; Acta Crystallographica Section C 50 (1994) 312–314; doi:10.1107/S0108270193007681

data_2009462
_publ_section_title
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 17\a-Benzyl-3\b,17\b-dihydroxy-5-androstene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              312
_journal_page_last               314
_journal_paper_doi               10.1107/S0108270193007681
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H36 O2'
_chemical_formula_sum            'C26 H36 O2'
_chemical_formula_weight         380.56
_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           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   6.6910(10)
_cell_length_b                   15.6570(10)
_cell_length_c                   42.657
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      10.1
_cell_volume                     4468.8(7)
_computing_publication_material  'CSU (Vickovic, 1988)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.542475
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3768
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.069
_refine_diff_density_min         -0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.66
_refine_ls_number_parameters     530
_refine_ls_number_reflns         1728
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.107
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 2.0109/[\s^2^(F~o~) + 0.000304F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1736
_reflns_number_total             3768
_reflns_observed_criterion       I>6\s(I)
_cod_data_source_file            ka1038.cif
_cod_data_source_block           ka1038_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '2.0109/[\s^2^(F~o~) +
0.000304F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 2.0109/[\s^2^(F~o~) + 0.000304F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4468.8
_cod_database_code               2009462