21-Deoxycortisone (17α-hydroxy-4-pregnene-3,11,20-trione)
Raja Dey; Vratislav Langer; P. Roychowdhury; S. Roychowdhury; M. G. B. Drew; Acta Crystallographica Section C 61 (2005) o201–o203; doi:10.1107/S0108270105003756

data_2014850
_publ_section_title
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 21-Deoxycortisone (17\a-hydroxy-4-pregnene-3,11,20-trione)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o201
_journal_page_last               o203
_journal_paper_doi               10.1107/S0108270105003756
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C21 H28 O4'
_chemical_formula_sum            'C21 H28 O4'
_chemical_formula_weight         344.43
_chemical_name_common            '21-De-oxy cortisone'
_chemical_name_systematic
;
4-Pregnen-17\a-ol-3,11,20-trione
;
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.297(2)
_cell_length_b                   7.297(2)
_cell_length_c                   30.304(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    153.70(10)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.22
_cell_volume                     1397.4(6)
_computing_cell_refinement       'Please provide missing details and reference'
_computing_data_collection       'Please provide missing details and reference'
_computing_data_reduction        'Please provide missing details and reference'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153.70(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MARResearch image plate'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            6746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      1.25
_exptl_crystal_density_method    'flotation in what'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.6658P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                1531
_reflns_number_total             1755
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Replacing the "\A" substring with the "\a" substring in the
 _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2017-03-30
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_cod_database_code               2014850
_cod_database_fobs_code          2014850