Ultrasound-assisted ionic liquid-mediated green method for synthesis of 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their anti-tubercular activity, molecular docking study and ADME predictions
Baddepuri, Sravanthi; Gamidi, Rama Krishna; Kumari, Jyothi; Sriram, Dharmarajan; Basavoju, Srinivas; New Journal of Chemistry 48 (2024) 9970–9980; doi:10.1039/D4NJ00563E

data_7063180
_publ_section_title
;
 Ultrasound-assisted ionic liquid-mediated green method for synthesis of
 1,3-diphenylpyrazole-based spirooxindolopyrrolizidines, their
 anti-tubercular activity, molecular docking study and ADME predictions
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9970
_journal_page_last               9980
_journal_paper_doi               10.1039/D4NJ00563E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C36 H29 F N4 O3'
_chemical_formula_weight         584.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-02-01 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.270(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1333(10)
_cell_length_b                   11.4934(10)
_cell_length_c                   22.104(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2827.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            129193
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.067
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1224
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0079(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0394P)^2^+1.7475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5509
_reflns_number_total             6169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00563e3.cif
_cod_data_source_block           IPFAP
_cod_depositor_comments          'Adding full bibliography for 7063180.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063180
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66392