Structure of 23,24-dinor-5α-cholan-12-one
Decanniere, K.; Maes, D.; Lisgarten, J. N.; Zegers, I.; Biesemans, M.; Acta Crystallographica Section C 49 (1993) 1824–1826; doi:10.1107/S0108270193003336

data_2001339
_publ_section_title
;
 Structure of 23,24-dinor-5\a-cholan-12-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1824
_journal_page_last               1826
_journal_paper_doi               10.1107/S0108270193003336
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H36 O'
_chemical_formula_weight         316.5
_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'
_atom_type_scat_source           'SHELX76 and IntTabIV'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.20(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.244(7)
_cell_length_b                   9.959(9)
_cell_length_c                   13.7270(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      25
_cell_volume                     967.9(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\t
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4152
_diffrn_reflns_theta_max         73
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.12
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.08
_exptl_crystal_description       'Flat plate'
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2053
_refine_ls_R_factor_obs          0.0491
_refine_ls_shift/esd_max         -0.568
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     w=[\s^2^(F)+0.006363F^2^]^-1^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0617
_reflns_number_observed          2053
_reflns_number_total             2053
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1047.cif
_cod_data_source_block           li1047_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=[\s^2^(F)+0.006363F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=[\s^2^(F)+0.006363F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        967.86(4)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2001339