Design, synthesis, crystal structure, <i>in vitro</i> cytotoxicity evaluation, density functional theory calculations and docking studies of 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE inhibitors.
Kausar, Naghmana; Murtaza, Shahzad; Arshad, Muhammad Nadeem; Zaib Saleem, Rahman Shah; Asiri, Abdullah M.; Kausar, Samia; Altaf, Ataf Ali; Tatheer, Adina; Elnaggar, Ashraf Y.; El-Bahy, Salah M; RSC advances 12 (2021) 154–167; doi:10.1039/d1ra07221h

data_7244115
_publ_section_title
;
 Design, synthesis, crystal structure, <i>in vitro</i> cytotoxicity
 evaluation, density functional theory calculations and docking studies of
 2-(benzamido) benzohydrazide derivatives as potent AChE and BChE
 inhibitors.
;
_journal_issue                   1
_journal_name_full               'RSC advances'
_journal_page_first              154
_journal_page_last               167
_journal_paper_doi               10.1039/d1ra07221h
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C22 H21 N3 O5'
_chemical_formula_sum            'C22 H21 N3 O5'
_chemical_formula_weight         407.42
_chemical_name_common
'<i>N</i>-[2-(2,4-Dihydroxy-benzylidene-hydrazinocarbonyl)-phenyl]-benzamidemethanol solvate'
_chemical_name_systematic
'<i>N</i>-[2-(2,4-Dihydroxy-benzylidene-hydrazinocarbonyl)-phenyl]-benzamidemethanol solvate'
_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-2014/7
_audit_update_record
;
2021-12-15 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.672(7)
_cell_angle_beta                 102.099(8)
_cell_angle_gamma                108.033(8)
_cell_formula_units_Z            2
_cell_length_a                   8.6661(9)
_cell_length_b                   11.0426(8)
_cell_length_c                   12.2572(12)
_cell_measurement_reflns_used    1847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      3.2064
_cell_volume                     992.66(19)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7704
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.186
_diffrn_reflns_theta_min         3.213
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 96)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0517P)^2^+0.2413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2882
_reflns_number_total             4628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra07221h2.cif
_cod_data_source_block           18042_Naghmana
_cod_depositor_comments          'Adding full bibliography for 7244115.cif.'
_cod_original_cell_volume        992.66(17)
_cod_database_code               7244115
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80268