Synthesis of thiazolidin-4-ones from α-enolic dithioesters and α-halohydroxamates
Sun, Jianguo; Wang, Taimin; Zhu, Xuecheng; Xu, Wei; Cheng, Bin; Zhai, Hongbin; New Journal of Chemistry 45 (2021) 14508–14512; doi:10.1039/D1NJ01970H

data_7060862
_publ_section_title
;
 Synthesis of thiazolidin-4-ones from \a-enolic dithioesters and
 \a-halohydroxamates
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14508
_journal_page_last               14512
_journal_paper_doi               10.1039/D1NJ01970H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C19 H16 F N O3 S'
_chemical_formula_weight         357.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      76.0680
_cell_measurement_theta_min      4.0410
_cell_volume                     1684.68(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17636
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.690
_diffrn_reflns_theta_min         4.060
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54175
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0011(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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0585P)^2^+1.7464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3258
_reflns_number_total             3426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01970h2.cif
_cod_data_source_block           sjg-5-58
_cod_depositor_comments          'Adding full bibliography for 7060862.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060862
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              42984