A chloride-responsive molecular switch: driving ion transport and empowering antibacterial properties.
Das, Sribash; Karn, Rama; Kumar, Mohit; Srimayee, Soumya; Manna, Debasis; Organic & biomolecular chemistry 22 (2023) 114–119; doi:10.1039/d3ob01826a

data_7159695
_publ_section_title
;
 A chloride-responsive molecular switch: driving ion transport and
 empowering antibacterial properties.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              114
_journal_page_last               119
_journal_paper_doi               10.1039/d3ob01826a
_journal_volume                  22
_journal_year                    2023
_chemical_absolute_configuration syn
_chemical_compound_source        SYNTHESIS
_chemical_formula_moiety         'C23 H15 F6 N5 S  '
_chemical_formula_sum            'C23 H15 F6 N5 S'
_chemical_formula_weight         507.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-05 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.969(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.509(6)
_cell_length_b                   8.6693(18)
_cell_length_c                   19.550(4)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.35
_cell_volume                     4378.3(16)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.138
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       ROD
_exptl_crystal_F_000             2064
_exptl_crystal_recrystallization_method
'SLOW EVAPORATION OF COMPOUND SOLUTION IN METHANOL- ACETONITRILE SOLVENT MIXTUR'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6907
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.1085
_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^)+32.2780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2771
_reflns_number_total             3865
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01826a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7159695--7159696.cif.'
_cod_original_sg_symbol_Hall     '-C 2yn'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H15 F6 N5 S  '
_cod_database_code               7159695
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.176
_shelx_estimated_absorpt_t_max   0.987
_shelx_res_checksum              17223