(14α,22<i>E</i>)-14-Hydroxyergosta-4,7,22-triene-3,6-dione, C~28~H~40~O~3~
Honda, T.; Fujii, I.; Hirayama, N.; Ishikawa, D.; Kawagishi, H.; Song, K.-S.; Yoo, I.-D.; Acta Crystallographica Section C 52 (1996) 1550–1552; doi:10.1107/S0108270196000030

data_2005029
_publ_section_title
;
 (14\a,22<i>E</i>)-14-Hydroxyergosta-4,7,22-triene-3,6-dione,
 C~28~H~40~O~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1550
_journal_page_last               1552
_journal_paper_doi               10.1107/S0108270196000030
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C28 H40 O3'
_chemical_formula_weight         424.62
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.900(7)
_cell_length_b                   6.368(2)
_cell_length_c                   8.939(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      30
_cell_volume                     1244.3(6)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4 Turbo'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2875
_diffrn_reflns_theta_max         74.9
_diffrn_standards_decay_%        -2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.13
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       1.155E-5
_refine_ls_extinction_method     |F~calc~|/(1+gI~calc~)
_refine_ls_goodness_of_fit_obs   2.30
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     436
_refine_ls_number_reflns         2581
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          2581
_reflns_number_total             2832
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            kh1087.cif
_cod_data_source_block           kh1087a
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005029