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_1573917
_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         'C18 H20 N2 O4 S'
_chemical_formula_sum            'C18 H20 N2 O4 S'
_chemical_formula_weight         360.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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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
;
2024-09-27 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.107(3)
_cell_angle_gamma                90
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_cell_length_c                   11.8575(10)
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_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_number            36472
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         1.863
_exptl_absorpt_coefficient_mu    0.214
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             760
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_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.391
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0331P)^2^+0.8448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3016
_reflns_number_total             3395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08380f2.cif
_cod_data_source_block           skmpd5a
_cod_depositor_comments
'Adding full bibliography for 1573911--1573921.cif.'
_cod_database_code               1573917
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00G(H00E,H00G), C00H(H00H,H00I), C00I(H00J,H00K), C00J(H00L,
 H00M), C00P(H00S,H00T)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00K(H00N), C00L(H00O), C00M(H00P),
 C00N(H00Q), C00O(H00R)
;
_shelx_res_checksum              24541
_shelx_hkl_checksum              42598
_olex2_submission_special_instructions 'No special instructions were received'