Crystal chemistry of some synthetic 2-oxa-steroids: conformation, packing motifs and isostructurality
Anthony, Addlagatta; Jaskólski, Mariusz; Nangia, Ashwini; Acta Crystallographica Section B 56 (2000) 512–525; doi:10.1107/S0108768199015542

data_2102080
_publ_section_title
;
 Crystal chemistry of some synthetic 2-oxa-steroids: conformation,
 packing motifs and isostructurality
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              512
_journal_page_last               525
_journal_paper_doi               10.1107/S0108768199015542
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '0.72(C18 H24 O4),0.28(C18 H24 O4)'
_chemical_formula_sum            'C18 H24 O4'
_chemical_formula_weight         304.37
_chemical_name_common
;
2-Oxa-4-androsten-3,17-dione and
2-Oxa-6beta-hydroxy-4-androsten-3,17-dione
;
_chemical_name_systematic
;
2-Oxa-4-androsten-3,17-dione and
2-Oxa-6beta-hydroxy-4-androsten-3,17-dione
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELX-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2246(7)
_cell_length_b                   12.0140(10)
_cell_length_c                   10.9150(10)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.3
_cell_measurement_theta_min      14.7
_cell_volume                     795.04(14)
_computing_cell_refinement       'KUMA KM-4'
_computing_data_collection       'KUMA KM-4'
_computing_data_reduction        'KUMA KM-4'
_computing_molecular_graphics    'ORTEP and PLUTO'
_computing_publication_material  SHELX-97
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .968
_diffrn_measurement_device_type  KM-4
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0188
_diffrn_reflns_av_sigmaI/netI    .0099
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1651
_diffrn_reflns_theta_full        70.13
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        'less than 2.9'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cubic
_exptl_crystal_F_000             328
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .134
_refine_diff_density_min         -.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .0(3)
_refine_ls_extinction_coef       .0040(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          .0334
_refine_ls_R_factor_gt           .0321
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0880
_reflns_number_gt                1497
_reflns_number_total             1542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ka0049.cif
_cod_data_source_block           22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.0888P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0542P)^2^+0.0888P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        795.04(13)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2102080