Iron-catalyzed decarboxylative radical addition to chiral azomethine imines upon visible light.
Fall, Arona; Magdei, Mihaela; Savchuk, Mariia; Oudeyer, Sylvain; Beucher, Hélène; Brière, Jean-François; Chemical communications (Cambridge, England) 60 (2024) 6316–6319; doi:10.1039/d4cc01766h

data_7133082
_publ_section_title
;
 Iron-catalyzed decarboxylative radical addition to chiral azomethine
 imines upon visible light.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6316
_journal_page_last               6319
_journal_paper_doi               10.1039/d4cc01766h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         C25H22N3BrO
_chemical_formula_sum            'C25 H22 Br N3 O'
_chemical_formula_weight         460.36
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-01-12T09:48:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9460(2)
_cell_length_b                   22.9810(6)
_cell_length_c                   16.1913(4)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      76.88
_cell_measurement_theta_min      3.35
_cell_measurement_wavelength     1.54184
_cell_volume                     2197.56(11)
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.006951
_diffrn_orient_matrix_UB_12      0.012419
_diffrn_orient_matrix_UB_13      -0.059434
_diffrn_orient_matrix_UB_21      0.015146
_diffrn_orient_matrix_UB_22      -0.041488
_diffrn_orient_matrix_UB_23      -0.017144
_diffrn_orient_matrix_UB_31      -0.168497
_diffrn_orient_matrix_UB_32      -0.004242
_diffrn_orient_matrix_UB_33      -0.006328
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.55
_diffrn_reflns_theta_min         3.354
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.709
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1288P)^2^+1.1981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.222
_reflns_Friedel_coverage         0
_reflns_number_gt                4228
_reflns_number_total             4737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01766h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7133082--7133083.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133082
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              97668
_shelx_hkl_checksum              8871