Hydrogen bond directed aerobic oxidation of amines via photoredox catalysis.
Wang, Hongyu; Man, Yunquan; Wang, Kaiye; Wan, Xiuyan; Tong, Lili; Li, Na; Tang, Bo; Chemical communications (Cambridge, England) 54 (2018) 10989–10992; doi:10.1039/c8cc06603e

data_7124471
_publ_section_title
;
 Hydrogen bond directed aerobic oxidation of amines via photoredox
 catalysis.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10989
_journal_page_last               10992
_journal_paper_doi               10.1039/c8cc06603e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C36 H38 Br2 N4 O4'
_chemical_formula_weight         750.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                84.171(4)
_cell_angle_beta                 85.069(4)
_cell_angle_gamma                70.438(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5585(4)
_cell_length_b                   11.0081(5)
_cell_length_c                   16.9501(8)
_cell_measurement_reflns_used    5507
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.2050
_cell_measurement_theta_min      5.1960
_cell_volume                     1669.30(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10598
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.198
_diffrn_reflns_theta_min         4.275
_exptl_absorpt_coefficient_mu    3.447
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.6173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5482
_reflns_number_total             6311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06603e2.cif
_cod_data_source_block           E:\struct\OLEX2_~1\exp_2607
_cod_database_code               7124471
_shelxl_version_number           2013-4
_shelx_res_checksum              1011