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_1570939
_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            'C42 H27 N3'
_chemical_formula_weight         573.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 91.7495(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.36721(18)
_cell_length_b                   9.18575(9)
_cell_length_c                   19.55340(19)
_cell_measurement_reflns_used    22049
_cell_measurement_temperature    236(2)
_cell_measurement_theta_max      77.8190
_cell_measurement_theta_min      5.2980
_cell_volume                     2938.39(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      236(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35966
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.058
_diffrn_reflns_theta_min         3.470
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.8344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0629P)^2^+0.4809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5570
_reflns_number_total             6265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00120f2.cif
_cod_data_source_block           abh-4_auto
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 1570938--1570942.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570939
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              9673