Two Steroidal Epimers, (5β,17α)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the 5β-Epimer) and (5α,17α)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the 5α-Epimer)
Lisgarten, D. R.; Palmer, R. A.; Maes, D.; Lisgarten, J.; Wyns, L.; Acta Crystallographica Section C 51 (1995) 666–670; doi:10.1107/S0108270194007237

data_2003348
_publ_section_title
;
 Two Steroidal Epimers,
 (5\b,17\a)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the
 5\b-Epimer) and
 (5\a,17\a)-Pregna-20-yno[3,4-<i>c</i>][1,2,5]oxadiazol-17-ol (the
 5\a-Epimer)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              666
_journal_page_last               670
_journal_paper_doi               10.1107/S0108270194007237
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'acetone recrystallization'
_chemical_formula_moiety         'C21 H28 N2 O2'
_chemical_formula_sum            'C21 H28 N2 O2'
_chemical_formula_weight         340.46
_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           'IntTabIV and SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.949(1)
_cell_length_b                   13.284(1)
_cell_length_c                   11.504(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     1826.0(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7632
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       prisms
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   'not calculated'
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3257
_refine_ls_R_factor_obs          '0.042 (all data 0.044)'
_refine_ls_shift/esd_max         0.579
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.00/[\s^2^(F) + 0.005596F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.050 (all data 0.053)'
_reflns_number_observed          3257
_reflns_number_total             3430
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hr1007.cif
_cod_data_source_block           hr1007b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.00/[\s^2^(F) + 0.005596F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1.00/[\s^2^(F) +
0.005596F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1826.0(2)
_cod_database_code               2003348