[2α(2<i>S</i>,3<i>S</i>,4<i>R</i>,6<i>R</i>),3β,5α]-14-Hydroxy-19-oxo-3,2-[(tetrahydro-3,4-dihydroxy-6-methyl-2<i>H</i>-pyran-2,3-diyl)bis(oxy)]card-20(22)-enolide dihydrate (calactin), C~29~H~39~O~9~.2H~2~O, a cardenolide from <i>Asclepias linaria</i>
Hernández-Quiroz, T.; Soriano-García, M.; Rodríguez-Romero, A.; Valencia, C.; Hernández, L.; Aguirre-García, F.; Acta Crystallographica Section C 50 (1994) 935–938; doi:10.1107/S0108270193010790

data_2009763
_publ_section_title
;[2\a(2<i>S</i>,3<i>S</i>,4<i>R</i>,6<i>R</i>),3\b,5\a]-14-Hydroxy-19-oxo-3,2-[(tetrahydro-3,4-dihydroxy-6-methyl-2<i>H</i>-pyran-2,3-diyl)bis(oxy)]card-20(22)-enolide
 dihydrate (calactin), C~29~H~39~O~9~.2H~2~O, a cardenolide from <i>Asclepias
 linaria</i>
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              935
_journal_page_last               938
_journal_paper_doi               10.1107/S0108270193010790
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C29 H39 O9, 2H2 O1'
_chemical_formula_sum            'C29 H43 O11'
_chemical_formula_weight         567.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   29.868(7)
_cell_length_b                   12.567(4)
_cell_length_c                   14.705(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      4.9
_cell_volume                     5520(3)
_diffrn_measurement_device       'Nicolet P3/F'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3962
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       Needle-shaped
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.10
_refine_diff_density_max         -0.27
_refine_diff_density_min         0.21
_refine_ls_extinction_coef       '\c = 0.00024(12)(SHELXTL; Sheldrick, 1978)'
_refine_ls_extinction_method     empirical
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     734
_refine_ls_number_reflns         3262
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.28
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0031(F~o~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          3262
_reflns_number_total             3942
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cd1053.cif
_cod_data_source_block           cd1053_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) +
0.0031(F~o~)^2^]' 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~o~) + 0.0031(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5519(3)
_cod_database_code               2009763