<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_7251677
_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         'C7 H7 N3 O S'
_chemical_formula_sum            'C7 H7 N3 O S'
_chemical_formula_weight         181.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-08-19 deposited with the CCDC.	2025-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.758(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0926(13)
_cell_length_b                   7.0943(9)
_cell_length_c                   12.7455(18)
_cell_measurement_reflns_used    5686
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.84
_cell_volume                     820.4(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14117
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_min         2.671
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0316P)^2^+0.4205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1758
_reflns_number_total             2045
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5md00948k2.cif
_cod_data_source_block           KES_SCL_2025_16_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251677
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              80018
_shelx_hkl_checksum              17413