Copper-catalyzed radical cascade reaction of simple cyclobutanes: synthesis of highly functionalized cyclobutene derivatives.
Liu, Chunyang; Shangguan, Xiaoyan; Li, Yan; Zhang, Qian; Chemical science 13 (2022) 7886–7891; doi:10.1039/d2sc00765g

data_1567095
_publ_section_title
;
 Copper-catalyzed radical cascade reaction of simple cyclobutanes:
 synthesis of highly functionalized cyclobutene derivatives.
;
_journal_issue                   26
_journal_name_full               'Chemical science'
_journal_page_first              7886
_journal_page_last               7891
_journal_paper_doi               10.1039/d2sc00765g
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C35 H24 N2 O9 S4'
_chemical_formula_weight         744.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc22z6mx
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-06-21 deposited with the CCDC.	2022-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.60
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.807
_cell_length_b                   13.731
_cell_length_c                   20.965
_cell_measurement_reflns_used    29442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      136.764
_cell_measurement_theta_min      7.149
_cell_volume                     3451.023
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26169
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.333
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+5.5266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                5008
_reflns_number_total             6432
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d2sc00765g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1567095--1567096.cif.'
_cod_original_cell_volume        3450.9
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               1567095