Synthesis and properties of the kojic acid dimer and its potential for the treatment of Alzheimer's disease
Liu, Xueyan; Yu, Chuanyu; Su, Biling; Zha, Daijun; RSC Medicinal Chemistry  (2023) –; doi:10.1039/D2MD00383J

data_7246069
_publ_section_title
;
 Synthesis and properties of the kojic acid dimer and its potential for
 the treatment of Alzheimer's disease
;
_journal_name_full               'RSC Medicinal Chemistry'
_journal_paper_doi               10.1039/D2MD00383J
_journal_year                    2023
_chemical_compound_source        'developing cottonseed when aflatoxin invades'
_chemical_formula_moiety         'C12 H10 O8'
_chemical_formula_sum            'C12 H10 O8'
_chemical_formula_weight         282.21
_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             2021-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-04 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.527(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8200(4)
_cell_length_b                   17.5109(17)
_cell_length_c                   8.4469(7)
_cell_measurement_reflns_used    2041
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.4450
_cell_measurement_theta_min      4.3950
_cell_volume                     557.23(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9747
_diffrn_measured_fraction_theta_max 0.9747
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3560
_diffrn_reflns_theta_full        60.4977
_diffrn_reflns_theta_max         60.50
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    0.803
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.6818
_exptl_crystal_description       Prism
_exptl_crystal_F_000             292.9220
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_refine_diff_density_max         0.2321
_refine_diff_density_min         -0.1968
_refine_diff_density_rms         0.0462
_refine_ls_d_res_high            0.7701
_refine_ls_d_res_low             8.7555
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0550
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0550
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.1330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -3
_reflns_number_gt                1062
_reflns_number_total             1235
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2md00383j7.cif
_cod_data_source_block           KAD-1
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7246069
_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) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'