Mechanistic Insight into Hydroxamate Transfer Reaction Mimicking the Inhibition of Zinc-Containing Enzymes
Kwon, Nam; Suh, Jong-Min; Lim, Mi Hee; Hirao, Hajime; Cho, Jaeheung; Chemical Science  (2020) –; doi:10.1039/D0SC02676J

data_1558852
_publ_section_title
;
 Mechanistic Insight into Hydroxamate Transfer Reaction Mimicking the
 Inhibition of Zinc-Containing Enzymes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02676J
_journal_year                    2020
_chemical_formula_sum            'C36 H49 B N4 O3 Zn'
_chemical_formula_weight         661.97
_chemical_name_common            '[Zn(Me3-TACN)(CH3C(O)NHO)](NO3)'
_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   mixed
_audit_update_record
;
2018-08-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                69.62(6)
_cell_angle_beta                 75.44(3)
_cell_angle_gamma                80.18(7)
_cell_formula_units_Z            2
_cell_length_a                   11.260(18)
_cell_length_b                   11.588(19)
_cell_length_c                   14.33(2)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    153.(2)
_cell_measurement_theta_max      27.8413
_cell_measurement_theta_min      3.0824
_cell_volume                     1689(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '/f and /w scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50708
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Sealed tube'
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0448
_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^)+(0.1000P)^2^+0.8190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                5950
_reflns_number_total             8332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc02676j2.cif
_cod_data_source_block           BML420
_cod_original_cell_volume        1689.(5)
_cod_database_code               1558852
_shelx_res_checksum              51046