Taccachatrones A-G, Highly Oxidized Steroids from the Rhizomes of <i>Tacca chantrierii</i> and Their Cytotoxicity Assessment.
He, Juan; Ma, Rui; Li, Zheng-Hui; Feng, Tao; Liu, Ji-Kai; Journal of natural products 84 (2021) 2265–2271; doi:10.1021/acs.jnatprod.1c00342

data_1564533
_publ_section_title
;
 Taccachatrones A-G, Highly Oxidized Steroids from the Rhizomes of
 <i>Tacca chantrierii</i> and Their Cytotoxicity Assessment.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2265
_journal_page_last               2271
_journal_paper_doi               10.1021/acs.jnatprod.1c00342
_journal_volume                  84
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C29 H40 O10'
_chemical_formula_weight         548.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.807(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7785(6)
_cell_length_b                   9.1111(4)
_cell_length_c                   23.6073(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    298.(2)
_cell_measurement_theta_max      77.1254
_cell_measurement_theta_min      3.2302
_cell_volume                     2942.7(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48636
_diffrn_reflns_theta_full        79.61
_diffrn_reflns_theta_max         79.61
_diffrn_reflns_theta_min         3.23
_diffrn_source_type              'Cu K\a'
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.180
_refine_ls_abs_structure_details
;

Flack x determined using 2710 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11905
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1159P)^2^+0.0076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1989
_reflns_number_gt                8688
_reflns_number_total             11905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            np1c00342_si_002.cif
_cod_data_source_block           LMJG91
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1564533
_shelx_res_checksum              8210
_shelx_hkl_checksum              66613
_shelx_fab_checksum              23785