CO2-facilitated radical sequential (3 + 2) annulation of 1,6-enynes via cooperation of sulfinate catalysis and photocatalysis
Gao, Yuzhen; Liu, Siqing; Su, Weiping; Green Chemistry 25 (2023) 7335–7343; doi:10.1039/D3GC02326E

data_7247197
_publ_section_title
;
 CO2-facilitated radical sequential (3 + 2) annulation of 1,6-enynes via
 cooperation of sulfinate catalysis and photocatalysis
;
_journal_issue                   18
_journal_name_full               'Green Chemistry'
_journal_page_first              7335
_journal_page_last               7343
_journal_paper_doi               10.1039/D3GC02326E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C24 H27 N O4 S'
_chemical_formula_weight         425.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-08-26 deposited with the CCDC.	2023-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.42480(10)
_cell_length_b                   30.6105(6)
_cell_length_c                   12.8838(2)
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      70.3020
_cell_measurement_theta_min      2.9200
_cell_volume                     2132.01(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10342
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.601
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.03312
_exptl_crystal_colour            colreless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1547P)^2^+1.2069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                3332
_reflns_number_total             3654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3gc02326e2.cif
_cod_data_source_block           gyz
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247197--7247199.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7247197