Tunable C-H functionalization and dearomatization enabled by an organic photocatalyst.
An, Bohang; Cui, Hao; Zheng, Chao; Chen, Ji-Lin; Lan, Feng; You, Shu-Li; Zhang, Xiao; Chemical science 15 (2024) 4114–4120; doi:10.1039/d4sc00120f

data_1570940
_publ_section_title
;
 Tunable C-H functionalization and dearomatization enabled by an organic
 photocatalyst.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4114
_journal_page_last               4120
_journal_paper_doi               10.1039/d4sc00120f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C36 H39 N3'
_chemical_formula_weight         513.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-23 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.017(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4937(2)
_cell_length_b                   24.0509(4)
_cell_length_c                   10.0306(2)
_cell_measurement_reflns_used    14542
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      76.5360
_cell_measurement_theta_min      3.6540
_cell_volume                     2924.30(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            39094
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.041
_diffrn_reflns_theta_min         3.646
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6232
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1075P)^2^+0.7453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4888
_reflns_number_total             6232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00120f2.cif
_cod_data_source_block           abh-3-2_auto
_cod_depositor_comments
'Adding full bibliography for 1570938--1570942.cif.'
_cod_original_cell_volume        2924.29(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570940
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              71247