Visible-light-promoted decarboxylative addition cyclization of N-aryl glycines and azobenzenes to access 1,2,4-triazolidines
Yang, Jingya; Song, Menghui; Zhou, Hongyan; Qi, Yanfang; Ma, Ben; Wang, Xi-Cun; Green Chemistry 23 (2021) 5806–5811; doi:10.1039/D1GC02272E

data_7243270
_publ_section_title
;
 Visible-light-promoted decarboxylative addition cyclization of N-aryl
 glycines and azobenzenes to access 1,2,4-triazolidines
;
_journal_issue                   16
_journal_name_full               'Green Chemistry'
_journal_page_first              5806
_journal_page_last               5811
_journal_paper_doi               10.1039/D1GC02272E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C20 H17 Br2 N3'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-17 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0198
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_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.918
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_diffrn_reflns_limit_k_max       5
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_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.918
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_diffrn_reflns_theta_max         76.059
_diffrn_reflns_theta_min         3.271
_exptl_absorpt_coefficient_mu    5.573
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.110
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_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0673P)^2^+1.7856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3298
_reflns_number_total             3576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc02272e2.cif
_cod_data_source_block           songmh_1210
_cod_depositor_comments
'Adding full bibliography for 7243270--7243271.cif.'
_cod_original_cell_volume        1861.08(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243270
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.579
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              46188