Synthesis of dimeric indoles from Friedel–Crafts reaction of indoles with ketones catalysed by a Brønsted acid ionic liquid and their interactions with BSA and DNA
Pasuparthy, Sai Deepak; Somkuwar, Pranati; Kali, Venkatesan; Somanahalli Kalleshappa, Ashok Kumar; Maiti, Barnali; New Journal of Chemistry 48 (2024) 14904–14923; doi:10.1039/D4NJ02651A

data_7063391
_publ_section_title
;
 Synthesis of dimeric indoles from Friedel--Crafts reaction of indoles
 with ketones catalysed by a Br\/onsted acid ionic liquid and their
 interactions with BSA and DNA
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14904
_journal_page_last               14923
_journal_paper_doi               10.1039/D4NJ02651A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C30 H20 Br2 N2 O'
_chemical_formula_sum            'C30 H20 Br2 N2 O'
_chemical_formula_weight         584.30
_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-2019/1
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                107.005(3)
_cell_angle_beta                 105.112(3)
_cell_angle_gamma                97.415(3)
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_cell_length_a                   8.9565(7)
_cell_length_b                   12.0727(9)
_cell_length_c                   12.5432(10)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.42
_cell_volume                     1220.78(17)
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            55571
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         1.789
_diffrn_source                   'i-mu-s microfocus source'
_exptl_absorpt_coefficient_mu    3.347
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.695
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0645P)^2^+1.2110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3605
_reflns_number_total             6063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02651a2.cif
_cod_data_source_block           BIN_69_300524_0m_b
_cod_depositor_comments          'Adding full bibliography for 7063391.cif.'
_cod_database_code               7063391
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.461
_shelx_estimated_absorpt_t_max   0.569
_shelx_res_checksum              47167