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_7134228
_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         '0.5(C19 H14 N2 O)'
_chemical_formula_sum            'C9.5 H7 N O0.5'
_chemical_formula_weight         143.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_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                 102.737(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.576(4)
_cell_length_b                   4.7113(16)
_cell_length_c                   14.303(5)
_cell_measurement_reflns_used    822
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      19.456
_cell_measurement_theta_min      2.181
_cell_volume                     695.1(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1125
_diffrn_reflns_av_unetI/netI     0.1515
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7573
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.544
_diffrn_reflns_theta_max         24.544
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.7178.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.014
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 393 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0792
_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^)+(0.0648P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1728
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                1381
_reflns_number_total             2326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06624c2.cif
_cod_data_source_block           vv_kt_784_1026_0m
_cod_depositor_comments
'Adding full bibliography for 7134227--7134231.cif.'
_cod_original_formula_sum        'C9.50 H7 N O0.50'
_cod_database_code               7134228
_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
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C17(H17), C6(H6), C11(H11), C18(H18), C5(H5), C16(H16), C14(H14),
 C15(H15), C7(H7), C8(H8), C9(H9)
;
_shelx_res_checksum              7804
_shelx_hkl_checksum              20841
_olex2_submission_special_instructions 'No special instructions were received'