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_7248431
_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         '(C25 H22 O7), C H Cl3'
_chemical_formula_sum            'C26 H23 Cl3 O7'
_chemical_formula_weight         553.79
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-17 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.526(6)
_cell_angle_beta                 98.350(6)
_cell_angle_gamma                106.790(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8256(16)
_cell_length_b                   12.078(2)
_cell_length_c                   13.533(2)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.48
_cell_volume                     1291.4(4)
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_collection       'Bruker APEX4'
_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      300(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker D8 Quest diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56072
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.484
_diffrn_source                   'i-mu-s micrfocus source'
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0537P)^2^+1.1798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4397
_reflns_number_total             6334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra08617h2.cif
_cod_data_source_block           SCRP13_0m_a
_cod_database_code               7248431
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              79862
_shelx_hkl_checksum              65195