Organocatalytic CS<sub>2</sub> insertion into epoxides in neat conditions: a straightforward approach for the efficient synthesis of Di- and tri-thiocarbonates.
López-Aguilar, Marcos; Ríos-Lombardía, Nicolás; Gallegos, Miguel; Barrena-Espés, Daniel; García-Álvarez, Joaquín; Concellón, Carmen; Del Amo, Vicente; Chemical communications (Cambridge, England) 61 (2025) 3488–3491; doi:10.1039/d4cc05154h

data_7134073
_publ_section_title
;
 Organocatalytic CS<sub>2</sub> insertion into epoxides in neat
 conditions: a straightforward approach for the efficient synthesis of Di-
 and tri-thiocarbonates.
;
_journal_issue                   17
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3488
_journal_page_last               3491
_journal_paper_doi               10.1039/d4cc05154h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C20 H20 O2 S2'
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_chemical_name_systematic        trans-(Cyclohexane-1,2-diyl)-dibenzothioate
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2024-12-20 downloaded from the CCDC.
;
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'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
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'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
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'MERCURY (Cambridge Crystallographic Data Centre: Cambridge, UK, 2024)'
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_computing_structure_solution    'SIR-2019 (Giacovazzo, 2015)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
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_diffrn_reflns_theta_min         3.344
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.177
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.00046(6)
_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   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0617P)^2^+1.2612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3226
_reflns_number_total             3431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05154h3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7134071--7134073.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7134073
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              59461
_shelx_hkl_checksum              40278