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_7134230
_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         'C H Cl3, 2(C25 H21 N3 O)'
_chemical_formula_sum            'C51 H43 Cl3 N6 O2'
_chemical_formula_weight         878.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
;
2024-10-01 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8975(9)
_cell_length_b                   7.5952(3)
_cell_length_c                   28.4543(12)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.098
_cell_measurement_theta_min      2.396
_cell_volume                     4281.1(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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0932
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            112728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.754
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.9320.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.147
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0846P)^2^+1.9700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5928
_reflns_number_total             9074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06624c2.cif
_cod_data_source_block           vv_kt_777_1255_0m
_cod_depositor_comments
'Adding full bibliography for 7134227--7134231.cif.'
_cod_original_cell_volume        4281.0(3)
_cod_database_code               7134230
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C51(H51)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6a), N3(H3), C34(H34), C9(H9), C11(H11), C19(H19), C45(H45), C39(H39),
 C47(H47), C48(H48), C22(H22), C44(H44), C17(H17), C23(H23), C20(H20), C42(H42),
  C36(H36), C29(H29), C30(H30), C16(H16), C40(H40), C41(H41), C31(H31),
 C28(H28), C14(H14), C15(H15), C6(H6), C8(H8), C5(H5), C7(H7)
2.c Idealised Me refined as rotating group:
 C50(H50a,H50b,H50c), C49(H49a,H49b,H49c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c)
;
_shelx_res_checksum              6836
_shelx_hkl_checksum              43372
_olex2_submission_special_instructions 'No special instructions were received'