Visible light-induced photoisomerization of indole-oxindole constructs: molecular disassembly and ROS-mediated apoptosis.
Tyagi, Kartikay; Dixit, Tejal; Venkatesh, V.; Chemical communications (Cambridge, England) 61 (2025) 3892–3895; doi:10.1039/d4cc06624c

data_7134231
_publ_section_title
;
 Visible light-induced photoisomerization of indole-oxindole constructs:
 molecular disassembly and ROS-mediated apoptosis.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3892
_journal_page_last               3895
_journal_paper_doi               10.1039/d4cc06624c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '4(C23 H15 N3 O5 S)'
_chemical_formula_sum            'C92 H60 N12 O20 S4'
_chemical_formula_weight         1781.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-09-30 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.433(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.655(9)
_cell_length_b                   9.417(2)
_cell_length_c                   22.232(5)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      21.16
_cell_measurement_theta_min      2.17
_cell_volume                     8078(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            180302
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.411
_diffrn_reflns_theta_min         1.583
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1625 before and 0.0872 after correction.
The Ratio of minimum to maximum transmission is 0.8398.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         14602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0650
_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^)+(0.1210P)^2^+2.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8856
_reflns_number_total             14602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06624c2.cif
_cod_data_source_block           vv_kt_788_1289_0m
_cod_depositor_comments
'Adding full bibliography for 7134227--7134231.cif.'
_cod_database_code               7134231
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), N6(H6), N9(H9), C37(H37), C60(H60), C15(H15), C46(H46), N3(H3),
 N12(H12), C43(H43), C61(H61), C14(H14), C5(H5), C84(H84), C51(H51), C34(H34),
 C52(H52), C8(H8), C2(H2), C69(H69), C3(H3a), C20(H20), C9(H9a), C31(H31),
 C57(H57), C45(H45), C6(H6a), C66(H66), C54(H54), C32(H32), C11(H11), C33(H33),
 C77(H77), C26(H26), C48(H48), C55(H55), C56(H56), C49(H49), C75(H75), C28(H28),
  C83(H83), C10(H10), C44(H44), C78(H78), C72(H72), C74(H74), C21(H21),
 C80(H80), C23(H23), C67(H67), C79(H79), C89(H89), C29(H29), C92(H92), C71(H71),
  C22(H22), C25(H25), C68(H68), C90(H90), C91(H91)
;
_shelx_res_checksum              74548
_shelx_hkl_checksum              45508
_olex2_submission_special_instructions 'No special instructions were received'