Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic properties of novel morpholine derivative bio-active Mn(II), Co(II) and Ni(II) complexes - A combined experimental and theoretical measurements towards DNA/BSA/SARS-CoV-2 3CLpro
SAKTHIKUMAR, KARUNGANATHAN; Kabuyaya Isamura, Bienfait; Maçedo Krause, Rui Werner; RSC Medicinal Chemistry  (2023) –; doi:10.1039/D2MD00394E

data_7246070
_publ_section_title
;
 Exploring the antioxidant, antimicrobial, cytotoxic and biothermodynamic
 properties of novel morpholine derivative bio-active Mn(II), Co(II) and
 Ni(II) complexes - A combined experimental and theoretical measurements
 towards DNA/BSA/SARS-CoV-2 3CLpro
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00394E
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C17 H18 N2 O2'
_chemical_formula_sum            'C17 H18 N2 O2'
_chemical_formula_weight         282.33
_chemical_melting_point          421
_chemical_name_systematic        2-(4-morpholinobenzylideneamino)phenol
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2dcmfv
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2022-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.197(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8678(12)
_cell_length_b                   7.5710(6)
_cell_length_c                   12.3380(8)
_cell_measurement_reflns_used    3525
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.744
_cell_volume                     1386.65(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      101(2)
_diffrn_detector_area_resol_mean 9.75
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-IV CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37050
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.125
_diffrn_reflns_theta_max         25.332
_diffrn_reflns_theta_min         2.744
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS)'
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_recrystallization_method 'Slow evaporation using ethanol'
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0335P)^2^+1.6584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1871
_reflns_number_total             2505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2md00394e2.cif
_cod_data_source_block           mo_SK_24102022_11_0ma_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246070
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              86563