Novel enantiopure δ-thiolactones: synthesis, structural characterization, and reactivity studies.
Rodríguez Saravia, Magdalena; Martínez, Verónica; Vairoletti, Franco; Macías, Mario; Davyt, Danilo; Hernández Dossi, Gonzalo; Mahler, Graciela; RSC advances 14 (2024) 40287–40298; doi:10.1039/d4ra07780f

data_1573534
_publ_section_title
;
 Novel enantiopure &#x3b4;-thiolactones: synthesis, structural
 characterization, and reactivity studies.
;
_journal_issue                   54
_journal_name_full               'RSC advances'
_journal_page_first              40287
_journal_page_last               40298
_journal_paper_doi               10.1039/d4ra07780f
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C7 H9 N O S3'
_chemical_formula_sum            'C7 H9 N O S3'
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_space_group_crystal_system      orthorhombic
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-27 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2493(7)
_cell_length_b                   12.0624(18)
_cell_length_c                   14.1479(16)
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.878
_cell_volume                     895.8(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29567
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.601
_diffrn_reflns_theta_min         2.880
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       paralellepiped
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0113P)^2^+1.1511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0873
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                1775
_reflns_number_total             1863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra07780f2.cif
_cod_data_source_block           Compound_1c
_cod_depositor_comments
'Adding full bibliography for 1573533--1573534.cif.'
_cod_database_code               1573534
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              24126