<small>D</small>-Secoestrone Derivatives. IV. 3-Hydroxy-18-methyl-17-oxaestra-1,3,5(10)-trien-16-one
Slobodanka Stanković; Dušan Lazar; Vjera Pejanović; Julijana Petrović; Christian Courseille; Acta Crystallographica Section C 54 (1998) 1158–1160; doi:10.1107/S0108270197019161

data_2007569
_publ_contact_author
; Dr Slobodanka Stankovi\'c
  Faculty of Sciences
  University of Novi Sad
  Trg Dositeja obradovi\'ca 4
  21000 Novi Sad
  Yugoslavia
;
_publ_section_title
;
 <small>D</small>-Secoestrone Derivatives. IV.
 3-Hydroxy-18-methyl-17-oxaestra-1,3,5(10)-trien-16-one
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1158
_journal_page_last               1160
_journal_paper_doi               10.1107/S0108270197019161
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C18 H22 O3'
_chemical_formula_moiety         'C18 H22 O3'
_chemical_formula_sum            'C18 H22 O3'
_chemical_formula_weight         286.36
_chemical_name_systematic
' 3-Hydroxy-18-methyl-17-oxaestra-1,3,5(10)-trien-16-one'
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.178(2)
_cell_length_b                   14.268(3)
_cell_length_c                   14.795(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      11.3
_cell_volume                     1515.2(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1287
_diffrn_reflns_theta_max         59.92
_diffrn_reflns_theta_min         4.30
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         1234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.161
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_obs          .0428
_refine_ls_shift/esd_max         -0.054
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.2327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1855
_refine_ls_wR_factor_obs         .0889
_reflns_number_observed          937
_reflns_number_total             1287
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sx1029.cif
_cod_data_source_block           lacton-d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.2327P] 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^)+(0.0408P)^2^+0.2327P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007569