Synthesis, computational docking and molecular dynamics studies of a new class of spiroquinoxalinopyrrolidine embedded chromanone hybrids as potent anti-cholinesterase agents
Arumugam, Natarajan; Darshan V. M., Datta; Venketesh, Vishal; Pradhan, Sai Sanwid; Garg, Anuj; Sivaramakrishnan, Venketesh; Kanchi, Subbarao; Mahalingam, Sakkarapalayam M.; RSC Advances 14 (2024) 18815–18831; doi:10.1039/D4RA02432J

data_7248850
_publ_section_title
;
 Synthesis, computational docking and molecular dynamics studies of a new
 class of spiroquinoxalinopyrrolidine embedded chromanone hybrids as
 potent anti-cholinesterase agents
;
_journal_issue                   26
_journal_name_full               'RSC Advances'
_journal_page_first              18815
_journal_page_last               18831
_journal_paper_doi               10.1039/D4RA02432J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C40 H31 N3 O3'
_chemical_formula_weight         601.68
_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   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc29dm1d
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-08 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.878(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4850(18)
_cell_length_b                   11.0322(14)
_cell_length_c                   21.808(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3135.6(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36001
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.612
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1264
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.0909
_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^)+(0.0433P)^2^+3.1510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3390
_reflns_number_total             6130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra02432j2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7248850
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              16348