α-Aminophosphonate inhibitors of metallo-β-lactamases NDM-1 and VIM-2
Palica, Katarzyna; Deufel, Fritz; Skagseth, Susann; Di Santo-Meztler, Paula; Thoma, Johannes; Andersson Rasmussen, Anna; Valkonen, Arto; Sunnerhagen, Per; Leiros, Hanna-Kirsti S.; Andersson, Hanna; Erdelyi, Mate; RSC Medicinal Chemistry  (2023) –; doi:10.1039/D3MD00286A

data_7247136
_publ_section_title
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 \a-Aminophosphonate inhibitors of metallo-\b-lactamases NDM-1 and VIM-2
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_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D3MD00286A
_journal_year                    2023
_chemical_formula_moiety         'C24 H39 N2 O6 P S'
_chemical_formula_sum            'C24 H39 N2 O6 P S'
_chemical_formula_weight         514.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-26 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.2810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2265(2)
_cell_length_b                   14.9162(2)
_cell_length_c                   19.3281(2)
_cell_measurement_reflns_used    9628
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.1480
_cell_measurement_theta_min      3.7240
_cell_volume                     5253.42(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    SHELXL-2018/3
_computing_publication_material  SHELXL-2018/3
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20416
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.383
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       needle
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10055
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0573P)^2^+2.5936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8632
_reflns_number_total             10055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3md00286a2.cif
_cod_data_source_block           4d-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247136
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              90719