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_1570938
_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            'C26 H17 Cl N3 O2'
_chemical_formula_weight         438.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 132.054(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.8340(15)
_cell_length_b                   7.8320(2)
_cell_length_c                   22.5177(11)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    261(2)
_cell_measurement_theta_max      76.3560
_cell_measurement_theta_min      2.8430
_cell_volume                     4037.7(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      261(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.565
_diffrn_reflns_theta_min         3.862
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1824P)^2^+1.9874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2537
_refine_ls_wR_factor_ref         0.2661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3547
_reflns_number_total             4262
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00120f2.cif
_cod_data_source_block           abh-2_auto
_cod_depositor_comments
'Adding full bibliography for 1570938--1570942.cif.'
_cod_original_cell_volume        4037.7(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570938
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.788
_shelx_res_checksum              94898