Novel chelators based on adamantane-derived semicarbazones and hydrazones that target multiple hallmarks of Alzheimer's disease.
Palanimuthu, Duraippandi; Wu, Zhixuan; Jansson, Patric J.; Braidy, Nady; Bernhardt, Paul V.; Richardson, Des R.; Kalinowski, Danuta S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7190–7205; doi:10.1039/c8dt01099d

data_7046115
_publ_section_title
;
 Novel chelators based on adamantane-derived semicarbazones and hydrazones
 that target multiple hallmarks of Alzheimer's disease.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7190
_journal_page_last               7205
_journal_paper_doi               10.1039/c8dt01099d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H23 N3 O3'
_chemical_formula_weight         329.39
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2018-04-17T15:44:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-04-17 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.603(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0616(14)
_cell_length_b                   6.5769(6)
_cell_length_c                   25.0650(18)
_cell_measurement_reflns_used    1437
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      3.93
_cell_measurement_wavelength     0
_cell_volume                     3359.8(5)
_computing_cell_refinement
'CrysalisPro  Version 1.171.37.31 (Agilent Technologies, 2014)'
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'CrysalisPro  Version 1.171.37.31 (Agilent Technologies, 2014)'
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'CrysalisPro  Version 1.171.37.31 (Agilent Technologies, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.07
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type
'Agilent Technologies Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.010073
_diffrn_orient_matrix_UB_12      -0.004925
_diffrn_orient_matrix_UB_13      -0.029208
_diffrn_orient_matrix_UB_21      -0.004174
_diffrn_orient_matrix_UB_22      0.107087
_diffrn_orient_matrix_UB_23      -0.001248
_diffrn_orient_matrix_UB_31      0.033045
_diffrn_orient_matrix_UB_32      0.011831
_diffrn_orient_matrix_UB_33      -0.001257
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4726
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.255
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2937
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+1.7117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0
_reflns_number_gt                2232
_reflns_number_total             2937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01099d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7046115--7046118.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7046115