<i>N</i>-Cyano sulfoximine-mediated thiazole ligation with <i>N</i>-terminal cysteine under mild aqueous conditions.
Kim, Eunsil; Hyun, Ji Young; Song, Ji Ho; Lim, Hwan Jung; Park, Seong Jun; RSC medicinal chemistry 17 (2025) 1031–1036; doi:10.1039/d5md00948k

data_7251676
_publ_section_title
;
 <i>N</i>-Cyano sulfoximine-mediated thiazole ligation with
 <i>N</i>-terminal cysteine under mild aqueous conditions.
;
_journal_issue                   2
_journal_name_full               'RSC medicinal chemistry'
_journal_page_first              1031
_journal_page_last               1036
_journal_paper_doi               10.1039/d5md00948k
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C6 H6 N3 O2 S, Cl '
_chemical_formula_sum            'C6 H6 Cl N3 O2 S'
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_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_block_doi                 10.5517/ccdc.csd.cc2p9023
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-19 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.29
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_theta_max         26.175
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_exptl_absorpt_coefficient_mu    0.748
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_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_refine_diff_density_max         0.730
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0546
_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^)+(0.1413P)^2^+0.5573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1367
_reflns_number_total             1477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5md00948k2.cif
_cod_data_source_block           KES_SCL_2025_13_a
_cod_original_cell_volume        376.0(2)
_cod_database_code               7251676
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_shelx_estimated_absorpt_t_min   0.890
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_shelx_res_checksum              20269
_shelx_hkl_checksum              49744