Construction of sterically congested oxindole derivatives via visible-light-induced radical-coupling
Shen, Yanling; Lei, Ning; Lu, Cong; Xi, Dailin; Geng, Xinxin; Tao, Pan; Su, Zhishan; Zheng, Ke; Chemical Science  (2021) –; doi:10.1039/D1SC05273J

data_1565317
_publ_section_title
;
 Construction of sterically congested oxindole derivatives via
 visible-light-induced radical-coupling
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC05273J
_journal_year                    2021
_chemical_formula_moiety         '2(C27 H19 F9 O2)'
_chemical_formula_sum            'C54 H38 F18 O4'
_chemical_formula_weight         1092.84
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-14 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                88.653(4)
_cell_angle_beta                 83.266(4)
_cell_angle_gamma                75.151(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1083(13)
_cell_length_b                   12.4572(16)
_cell_length_c                   19.624(2)
_cell_measurement_reflns_used    9521
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.45
_cell_volume                     2372.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48795
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, PE'
_exptl_crystal_size_max          0.479
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.276
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+2.2819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6756
_reflns_number_total             8696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc05273j2.cif
_cod_data_source_block           zhk010
_cod_database_code               1565317
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              90022
_shelx_hkl_checksum              44288