Alternating current polarity for electrochemical <i>de novo</i> synthesis of 3,3'-bisoxindoles.
Wang, Jian; Chen, Shenglin; Sun, Daokuan; Shen, Yirui; Zhao, Yufen; Wu, Ju; Chemical communications (Cambridge, England) 62 (2026) 5312–5316; doi:10.1039/d6cc00044d

data_7135337
_publ_section_title
;
 Alternating current polarity for electrochemical <i>de novo</i> synthesis
 of 3,3'-bisoxindoles.
;
_journal_issue                   18
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5312
_journal_page_last               5316
_journal_paper_doi               10.1039/d6cc00044d
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C22 H24 N2 O2'
_chemical_formula_sum            'C22 H24 N2 O2'
_chemical_formula_weight         348.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-25 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                103.320(2)
_cell_angle_beta                 93.6970(10)
_cell_angle_gamma                117.1610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1227(3)
_cell_length_b                   9.6393(3)
_cell_length_c                   12.1000(3)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.83
_cell_volume                     903.37(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11338
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.828
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5845
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.7761.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0401P)^2^+0.2592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2927
_reflns_number_total             3252
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00044d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7135337--7135338.cif.'
_cod_database_code               7135337
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.967
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00K,H00L), C00O(H00Q,H00R)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00E(H00E), C00H(H00I), C00I(H00J), C00K(H00M), C00L(H00N),
 C00M(H00O), C00N(H00P)
2.c Idealised Me refined as rotating group:
 C00F(H00B,H00C,H00D), C00G(H00F,H00G,H00H), C00P(H00S,H00T,H00U), C00Q(H00V,
 H00W,H00X)
;
_shelx_res_checksum              62843
_shelx_hkl_checksum              37360
_olex2_submission_special_instructions 'No special instructions were received'