Electrochemically driven tandem addition–cyclization: synthesis of thiadiazinanes and thiophosphonates
Zhou, Honghao; Zhang, Yike; Ma, Liting; Liu, Xiangyang; Zhang, Chun; Tong, Feifei; Hu, Dandan; Zhang, Jun-Qi; Yang, Jianguo; Green Chemistry 27 (2025) 7336–7343; doi:10.1039/D5GC01831E

data_7250440
_publ_section_title
;
 Electrochemically driven tandem addition--cyclization: synthesis of
 thiadiazinanes and thiophosphonates
;
_journal_issue                   24
_journal_name_full               'Green Chemistry'
_journal_page_first              7336
_journal_page_last               7343
_journal_paper_doi               10.1039/D5GC01831E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C13 H15 N3 S'
_chemical_formula_weight         245.34
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-04-01 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   10.3015(3)
_cell_length_c                   17.5450(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      5.86
_cell_volume                     2587.58(12)
_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         68.414
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
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_refine_diff_density_min         -0.222
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_refine_ls_extinction_coef       0.0036(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0577P)^2^+0.5761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2184
_reflns_number_total             2369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc01831e2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7250440.cif.'
_cod_database_code               7250440
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.671
_shelx_res_checksum              22890