An organophotocatalytic redox-neutral strategy for late-stage drug functionalization with SO<sub>2</sub> gas.
Datta, Paramita; Maji, Subir; Biswas, Prativa; Jain, Divya; Dey, Partha Protim; Mandal, Swadhin K.; Chemical science 16 (2025) 5064–5075; doi:10.1039/d4sc08380f

data_1573919
_publ_section_title
;
 An organophotocatalytic redox-neutral strategy for late-stage drug
 functionalization with SO<sub>2</sub> gas.
;
_journal_issue                   12
_journal_name_full               'Chemical science'
_journal_page_first              5064
_journal_page_last               5075
_journal_paper_doi               10.1039/d4sc08380f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C17 H18 Cl N O3 S'
_chemical_formula_sum            'C17 H17 Cl N O3 S'
_chemical_formula_weight         350.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
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_audit_update_record
;
2024-08-28 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.468
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Four-circle Kappa diffractometer'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100449
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         1.921
_exptl_absorpt_coefficient_mu    0.368
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3718
_reflns_number_total             4137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08380f2.cif
_cod_data_source_block           pdso_a
_cod_depositor_comments
'Adding full bibliography for 1573911--1573921.cif.'
_cod_original_cell_volume        1665.0(7)
_cod_database_code               1573919
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_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B)
1.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C16(H16), C17(H17)
;
_shelx_res_checksum              18364
_shelx_hkl_checksum              93790
_olex2_submission_special_instructions 'No special instructions were received'