An I<sub>2</sub>-DMSO catalytic manifold enabled aromatization for C-ring editing of podophyllotoxone.
Yuan, Peng; Liu, Rui; Zhu, Hui-Min; Liao, Zhixin; Xiang, Jia-Chen; Wu, An-Xin; Organic & biomolecular chemistry 21 (2023) 6468–6473; doi:10.1039/d3ob00927k

data_7159496
_publ_section_title
;
 An I<sub>2</sub>-DMSO catalytic manifold enabled aromatization for C-ring
 editing of podophyllotoxone.
;
_journal_issue                   32
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6468
_journal_page_last               6473
_journal_paper_doi               10.1039/d3ob00927k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C31 H25 Cl6 N O9'
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-06-07 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.136(2)
_cell_angle_gamma                90
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_diffrn_ambient_temperature      300(2)
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       Block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00040(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1913P)^2^+1.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.3066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3699
_reflns_number_total             6341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob00927k2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7159495--7159496.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7159496
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.691
_shelx_res_checksum              22633