Synthesis, structural characterization, in silico ADMET and molecular docking studies of a Schiff base derived from 4-hydroxybenzaldehyde and 4-aminobenzoic acid
Nowak, Patryk; Sikorski, Artur; New Journal of Chemistry 49 (2025) 5940–5949; doi:10.1039/D4NJ02791D

data_7063703
_publ_section_title
;
 Synthesis, structural characterization, in silico ADMET and molecular
 docking studies of a Schiff base derived from 4-hydroxybenzaldehyde and
 4-aminobenzoic acid
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5940
_journal_page_last               5949
_journal_paper_doi               10.1039/D4NJ02791D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '2(C14 H11 N O3), H2 O'
_chemical_formula_sum            'C28 H24 N2 O7'
_chemical_formula_weight         500.512
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-07-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2025-02-04 deposited with the CCDC.	2025-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.210(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6372(3)
_cell_length_b                   11.4481(4)
_cell_length_c                   24.7299(9)
_cell_measurement_reflns_used    30089
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.002
_cell_measurement_theta_min      3.304
_cell_volume                     2438.68(15)
_computing_cell_refinement
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_data_collection
'CrysAlis CCD,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_data_reduction
'CrysAlis RED,Version 1.171.32.15 (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015a)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35631
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.0017
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm 
(Oxford Diffraction, 2008).
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048.762
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.3395
_refine_diff_density_min         -0.2880
_refine_diff_density_rms         0.0595
_refine_ls_d_res_high            0.8408
_refine_ls_d_res_low             6.1661
_refine_ls_goodness_of_fit_ref   1.0948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.0942
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.6016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              -8
_reflns_number_gt                3135
_reflns_number_total             4288
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj02791d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7063703.cif.'
_cod_original_cell_volume        2438.70(14)
_cod_database_code               7063703
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O36-H36 \\sim O15-H15 \\sim O16-H16 \\sim O35-H35
 with sigma of 0.02
3. Others
 Fixed Sof: H15(0.5) H16(0.5) H35(0.5) H36(0.5)
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
- for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         R2SCAN
   BASIS SET:      cc-pVTZ
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-07-21_22-09-02
;
_olex2_submission_special_instructions 'No special instructions were received'