21-Acetoxy-16α-propionoxy-11β,17α-dihydroxypregna-1,4-diene-3,20-dione Monohydrate
Pniewska, B.; Anulewicz, R.; Uszycka-Horawa, T.; Acta Crystallographica Section C 52 (1996) 2288–2290; doi:10.1107/S0108270196002533

data_2005376
_publ_section_title
;
 21-Acetoxy-16\a-propionoxy-11\b,17\a-dihydroxypregna-1,4-diene-3,20-dione
 Monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2288
_journal_page_last               2290
_journal_paper_doi               10.1107/S0108270196002533
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C26 H34 O8, H2 O1'
_chemical_formula_moiety         'C26 H34 O8, H2 O'
_chemical_formula_sum            'C26 H36 O9'
_chemical_formula_weight         492.55
_chemical_melting_point          .131
_chemical_name_common            'Diester of 16\a-hydroxy-prednisolone'
_chemical_name_systematic
;
21-Acetoxy-16\a-propionoxy-11\b,17\a-dihydroxypregna-1,4-diene-3,20-dione
monohydrate
;
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   17.172(4)
_cell_length_b                   17.172(4)
_cell_length_c                   14.965(9)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      17.6
_cell_volume                     3822(3)
_computing_cell_refinement       'Kuma KM-4 Software'
_computing_data_collection       'Kuma KM-4 Software (Kuma, 1991)'
_computing_data_reduction        'Kuma KM-4 Software'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4 four-circle'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2947
_diffrn_reflns_theta_max         80.4
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent needle'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.263
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.2(4)'
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_obs          0.0580
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1141P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1678
_refine_ls_wR_factor_obs         0.1477
_reflns_number_observed          1874
_reflns_number_total             2700
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1173.cif
_cod_data_source_block           zfar
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_database_code               2005376