Synthesis, crystal structure, and insulin-mimetic activity of zinc(ii) complexes with 4-alkyl- and 4,5-dialkyl-3-hydroxythiazole-2(3H)-thiones as a new class of hypoglycemic agent candidates
Saito, Ryota; Naito, Yuki; Yoshikawa, Yutaka; Yasui, Hiroyuki; Kikkawa, Shoko; Ju, Huiyeong; Ohba, Rintaro; Miyamoto, Tae; Sano, Shogo; Maeda, Kazuya; Tamura, Mako; Azumaya, Isao; New Journal of Chemistry 49 (2025) 1145–1158; doi:10.1039/D4NJ04035J

data_7063534
_publ_section_title
;
 Synthesis, crystal structure, and insulin-mimetic activity of zinc(ii)
 complexes with 4-alkyl- and 4,5-dialkyl-3-hydroxythiazole-2(3H)-thiones
 as a new class of hypoglycemic agent candidates
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1145
_journal_page_last               1158
_journal_paper_doi               10.1039/D4NJ04035J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C15 H17 N3 O2 S4 Zn'
_chemical_formula_weight         464.93
_chemical_name_systematic
Bis[3-hydroxy-4,5-dimethyl-2-thioxo-3-thiazololato]zinc(II)
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2l01nb
_audit_creation_method           SHELXL-97
_audit_update_record
;
2024-09-11 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.7934(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3806(3)
_cell_length_b                   13.3652(4)
_cell_length_c                   9.0229(3)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.32
_cell_volume                     981.50(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0103
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25560
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5505
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane/n-hexane'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.1520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                4170
_reflns_number_total             4202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj04035j2.cif
_cod_data_source_block           mono_p21
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063530--7063535.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7063534