Synthesis of an amantadine-based novel Schiff base and its transition metal complexes as potential ALP, α-amylase, and α-glucosidase inhibitors
Ajaz, Aliya; Shaheen, Muhammad Ashraf; Ahmed, Maqsood; Munawar, Khurram Shahzad; Siddique, Abu Bakar; Karim, Abdul; Ahmad, Nazir; Rehman, Muhammad Fayyaz ur; RSC Advances 13 (2023) 2756–2767; doi:10.1039/D2RA07051K

data_7246165
_publ_section_title
;
 Synthesis of an amantadine-based novel Schiff base and its transition
 metal complexes as potential ALP, \a-amylase, and \a-glucosidase
 inhibitors
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2756
_journal_page_last               2767
_journal_paper_doi               10.1039/D2RA07051K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C40 H47 N2 O2 Zn, H2 O'
_chemical_formula_sum            'C40 H49 N2 O3 Zn'
_chemical_formula_weight         671.18
_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     direct
_audit_creation_date             2022-12-21
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-12-21 deposited with the CCDC.	2023-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.295(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.990(8)
_cell_length_b                   10.421(4)
_cell_length_c                   13.701(4)
_cell_measurement_reflns_used    870
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.4
_cell_volume                     3411(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2134
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            100074
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         2.459
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.7305
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0780
_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^)+(0.1334P)^2^+7.2602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3699
_reflns_number_total             7774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07051k2.cif
_cod_data_source_block           mo_hlzn2_aliyaajaz_100k_1362021_full_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3410.5(19)
_cod_database_code               7246165
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3C,H3D)
2.b Ternary CH refined with riding coordinates:
 C35(H35), C33(H33), C38(H38), C18(H18), C13(H13), C15(H15)
2.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C36(H36A,H36B), C3(H3A,H3B), C37(H37A,H37B), C12(H12A,H12B),
 C32(H32A,H32B), C34(H34A,H34B), C40(H40A,H40B), C39(H39A,H39B), C19(H19A,H19B),
  C16(H16A,H16B), C17(H17A,H17B), C14(H14A,H14B)
2.d Aromatic/amide H refined with riding coordinates:
 C30(H30), C10(H10), C7(H7), C5(H5), C27(H27), C6(H6), C25(H25), C2(H2),
 C23(H23), C26(H26), C22(H22)
2.e X=CH2 refined with riding coordinates:
 C21(H21A,H21B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cobra Cryo device'
_shelx_res_checksum              78933