16-(<i>p</i>-Butoxybenzylidene)androsta-1,4-diene-3,17-dione
Ogawa, K.; Yoshimura, S.; Kaji, M.; Kagawa, H.; Kakuta, A.; Acta Crystallographica Section C 48 (1992) 1359–1361; doi:10.1107/S0108270192003925

data_2000802
_publ_contact_author
;
     Dr Keiichiro Ogawa
     Department of Chemistry
     The College of Arts and Sciences
     The University of Tokyo
     Komaba, Meguro-ku
     Tokyo
     153 Japan
;
_publ_section_title
;
 16-(<i>p</i>-Butoxybenzylidene)androsta-1,4-diene-3,17-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1359
_journal_page_last               1361
_journal_paper_doi               10.1107/S0108270192003925
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C30 H36 O3'
_chemical_formula_sum            'C30 H36 O3'
_chemical_formula_weight         444.61
_chemical_name_systematic
'                      16-(p-butoxybenzylidene)androsta-1,4-diene-3,17-dione'
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.928(4)
_cell_length_b                   37.398(4)
_cell_length_c                   6.139(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      72.5
_cell_measurement_theta_min      49.7
_cell_volume                     2508.9(19)
_computing_cell_refinement       MSC/AFC
_computing_data_collection
'Rigaku AFC6A, MSC/AFC diffractometer control software'
_computing_data_reduction        xtal_DIFDAT
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    'Shelxs86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'Rigaku AFC6A'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_R_equivalents  .004
_diffrn_reflns_av_sigmaI/netI    .006
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -3
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_diffrn_reflns_reduction_process perpendicular_monochr_Lp
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Absorption correction not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      1.124
_exptl_crystal_description       rectangular
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_refine_ls_R_factor_obs          .05
_refine_ls_shift/esd_max         .507
_refine_ls_shift/esd_mean        .057
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0002F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .059
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          1922
_reflns_number_total             2189
_reflns_observed_criterion       refl_observed_if_Inet_>_2.000_\s(Inet)
_cod_data_source_file            hl1004.cif
_cod_data_source_block           k953b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F)+0.0002F^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)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2509(2)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2000802