Synthesis and study of antibiofilm and antivirulence properties of flavonol analogues generated by palladium catalyzed ligand free Suzuki–Miyaura coupling against Pseudomonas aeruginosa PAO1
Benny, Anjitha Theres; Thamim, Masthan; Srivastava, Prakhar; Suresh, Sindoora; Thirumoorthy, Krishnan; Rangasamy, Loganathan; S., Karthikeyan; Easwaran, Nalini; Radhakrishnan, Ethiraj Kannatt; RSC Advances 14 (2024) 12278–12293; doi:10.1039/D3RA08617H

data_7248430
_publ_section_title
;
 Synthesis and study of antibiofilm and antivirulence properties of
 flavonol analogues generated by palladium catalyzed ligand free
 Suzuki--Miyaura coupling against Pseudomonas aeruginosa PAO1
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              12278
_journal_page_last               12293
_journal_paper_doi               10.1039/D3RA08617H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '2(C25 H19 N O6), C H Cl3'
_chemical_formula_sum            'C51 H39 Cl3 N2 O12'
_chemical_formula_weight         978.19
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-08 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.79(2)
_cell_angle_beta                 95.217(17)
_cell_angle_gamma                100.557(16)
_cell_formula_units_Z            2
_cell_length_a                   8.928(4)
_cell_length_b                   13.417(7)
_cell_length_c                   20.372(7)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.19
_cell_measurement_theta_min      3.44
_cell_volume                     2336.7(18)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex3'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47724
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        66.493
_diffrn_reflns_theta_max         66.493
_diffrn_reflns_theta_min         2.227
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0127(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8066
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+1.4396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1840
_refine_ls_wR_factor_ref         0.2071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5411
_reflns_number_total             8066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra08617h2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2336.8(18)
_cod_database_code               7248430
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.541
_shelx_estimated_absorpt_t_max   0.652
_shelx_res_checksum              19786
_shelx_hkl_checksum              12107