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_2000533
_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 H34 O5, H2 O1   '
_chemical_formula_moiety         ' C24 H34 O5, H2 O1   '
_chemical_formula_sum            'C24 H36 O6'
_chemical_formula_weight         420.55
_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                   14.348(4)
_cell_length_b                   13.086(4)
_cell_length_c                   11.851(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      9.9
_cell_measurement_theta_min      7.1
_cell_volume                     2225.1(10)
_computing_data_collection       'CAD4 (Enraf-Nonius)'
_computing_structure_refinement  'SHELX76 (Sheldrick)'
_computing_structure_solution    'SHELX76 (Sheldrick)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard Mo anode'
_diffrn_radiation_type           'X-ray MoKalpha mean'
_diffrn_radiation_wavelength     0.7107300
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3604
_diffrn_reflns_reduction_process
;
 Only one quadrant data (an asymmetric set) was measured.
;
_diffrn_reflns_theta_max         59.90
_diffrn_reflns_theta_min         4.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.0829
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.2554
_exptl_crystal_description
;
;
_exptl_crystal_F_000             912.0
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.54
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details
;
......
;
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   0.82
_refine_ls_hydrogen_treatment    'not refined'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.34
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo2/s2(Fo2)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            na0013.cif
_cod_data_source_block           na0013a
_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 H36 O6   '
_cod_database_code               2000533