Visible-Light-Mediated Synthesis of 1,2,4-Dithiazolidines from β-Ketothioamides through a Hydrogen-Atom-Transfer Photocatalytic Approach of Eosin Y.
Ansari, Monish A.; Yadav, Dhananjay; Soni, Sonam; Srivastava, Abhijeet; Singh, Maya Shankar; The Journal of organic chemistry 84 (2019) 5404–5412; doi:10.1021/acs.joc.9b00406

data_4034327
_publ_section_title
;
 Visible-Light-Mediated Synthesis of 1,2,4-Dithiazolidines from
 \b-Ketothioamides through a Hydrogen-Atom-Transfer Photocatalytic
 Approach of Eosin Y.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5404
_journal_page_last               5412
_journal_paper_doi               10.1021/acs.joc.9b00406
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         C24H17NO2S2
_chemical_formula_sum            'C24 H17 N O2 S2'
_chemical_formula_weight         415.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.557(5)
_cell_angle_beta                 88.171(5)
_cell_angle_gamma                76.363(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3166(17)
_cell_length_b                   9.658(2)
_cell_length_c                   13.006(3)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.94
_cell_volume                     998.3(4)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.223
_diffrn_reflns_theta_min         2.520
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0091(13)
_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'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0389P)^2^+0.3964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3766
_reflns_number_total             4924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b00406_si_001.cif
_cod_data_source_block           yogeshjaiswal_0m_a_a
_cod_database_code               4034327
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              33016
_shelx_hkl_checksum              45261