Structural analysis, in vitro anti-tubercular activities, and in silico ADMET evaluation of ethyl 7-methoxy-3-(4-substituted benzoyl)indolizine-1-carboxylates
Nagdeve, Rahul D.; Thakur, Jyoti Swarup; Chandrashekharappa, Sandeep; Mondal, Pradip Kumar; Deb, Pran Kishore; Polentarutti, Maurizio; Bairagi, Keshab M.; Rakshit, Gourav; Alwassil, Osama I.; Pillay, Melendhran; Venugopala, Katharigatta N.; Nayak, Susanta K.; CrystEngComm 27 (2025) 1707–1721; doi:10.1039/D4CE01018C

data_7249759
_publ_section_title
;
 Structural analysis, in vitro anti-tubercular activities, and in silico
 ADMET evaluation of ethyl 7-methoxy-3-(4-substituted
 benzoyl)indolizine-1-carboxylates
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1707
_journal_page_last               1721
_journal_paper_doi               10.1039/D4CE01018C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C22 H20 N2 O8'
_chemical_formula_sum            'C22 H20 N2 O8'
_chemical_formula_weight         440.40
_chemical_melting_point          184
_chemical_name_common            Indolizine
_chemical_name_systematic
;
diethyl 7-methoxy-3-(4-nitrobenzoyl)indolizine-1,2-dicarboxylate
;
_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   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-01 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.833(2)
_cell_length_b                   17.576(4)
_cell_length_c                   19.870(4)
_cell_measurement_reflns_used    69300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      1.5
_cell_volume                     4057.8(15)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra Synchrotron - XRD1 BL'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Huber Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69300
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.756
_diffrn_reflns_theta_min         1.536
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      1.44
_exptl_crystal_description       Cubed
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.948
_exptl_transmission_factor_min   0.989
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         12079
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0586P)^2^+1.6491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9381
_reflns_number_total             12079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01018c2.cif
_cod_data_source_block           5h
_cod_depositor_comments
'Adding full bibliography for 7249753--7249759.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7249759
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.989
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              3201
_shelx_hkl_checksum              62379