Structures of two bufadienolides: telocinobufagin (3β,5β-dihydroxy-5β,14β-bufa-20,22-dienolide) monohydrate and 14α-artebufogenin (3β-hydroxy-15-oxo-5β,14α-bufa-20,22-dienolide)
Argay, G.; Kálmán, A.; Ribár, B.; Živanov-Stakic, D.; Vladimirov, S.; Acta Crystallographica Section C 48 (1992) 1823–1827; doi:10.1107/S0108270192001859

data_2000534
_publ_section_title
;
 Structures of two bufadienolides: telocinobufagin
 (3\b,5\b-dihydroxy-5\b,14\b-bufa-20,22-dienolide) monohydrate and
 14\a-artebufogenin (3\b-hydroxy-15-oxo-5\b,14\a-bufa-20,22-dienolide)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1823
_journal_page_last               1827
_journal_paper_doi               10.1107/S0108270192001859
_journal_volume                  48
_journal_year                    1992
_chemical_formula_analytical     ' C24 H32 O4         '
_chemical_formula_moiety         ' C24 H32 O4         '
_chemical_formula_sum            'C24 H32 O4'
_chemical_formula_weight         384.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9200(10)
_cell_length_b                   11.5070(10)
_cell_length_c                   22.519(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      37
_cell_measurement_theta_min      30
_cell_volume                     2052.3(4)
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_structure_solution    'MULTAN82 (Main et al.)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard copper anode'
_diffrn_radiation_type           'X-ray Cu-Kalpha'
_diffrn_radiation_wavelength     1.5418400
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2429
_diffrn_reflns_reduction_process
;
 One octant of data (an asymmetric set) was measured
;
_diffrn_reflns_theta_max         50.30
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.6261
_exptl_absorpt_correction_T_max  1.288
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   'refdelf (Walker & Stuart)'
_exptl_crystal_density_diffrn    1.2445
_exptl_crystal_description
;
........
;
_exptl_crystal_F_000             832.0
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details
;
......
;
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   0.68
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo2/s2(Fo2)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_observed_criterion       I>3sigma(I)
_cod_data_source_file            na0013.cif
_cod_data_source_block           na0013b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_matrix_type' tag value 'full-matrix' was replaced with
'full' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo2/s2(Fo2)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 4Fo2/s2(Fo2)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P 21 21 21 '
_cod_original_formula_sum        ' C24 H32 O4         '
_cod_database_code               2000534