A tetrahydroacridine derivative and its conjugate with gold nanoparticles: promising agents for the treatment of Alzheimer's disease.
Mojzych, Ilona; Zawadzka, Anna; Kaczyńska, Katarzyna; Wojciechowski, Piotr; Zając, Dominika; Chotkowski, Maciej; Wiktorska, Katarzyna; Maurin, Jan K.; Mazur, Maciej; Physical chemistry chemical physics : PCCP 25 (2023) 16796–16806; doi:10.1039/d3cp00767g

data_7246847
_publ_section_title
;
 A tetrahydroacridine derivative and its conjugate with gold
 nanoparticles: promising agents for the treatment of Alzheimer's disease.
;
_journal_issue                   25
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              16796
_journal_page_last               16806
_journal_paper_doi               10.1039/d3cp00767g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '(C15 H17 Cl N3)^+^, Cl^-^, 2(H2 O)'
_chemical_formula_sum            'C15 H21 Cl2 N3 O2'
_chemical_formula_weight         346.25
_chemical_melting_point          393
_chemical_name_systematic
'6-chloro-1,2,3,4,9,10,11,12-octahydro- [1,4]-diazepine-[5,6,7-kl]-acridine  monohydrochloride dihydrate'
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2022-07-06 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.519(6)
_cell_angle_beta                 96.992(5)
_cell_angle_gamma                92.865(6)
_cell_formula_units_Z            2
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_cell_length_b                   9.7638(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7954
_cell_measurement_theta_min      3.7553
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
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_computing_molecular_graphics
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 X-Seed - A Software Tool for Supramolecular Crystallography. L.J. Barbour, 
 J. Supramol.  Chem. 2001, 1, 189-191, doi:10.1016/S1472-7862(02)00030-8.
 ShelXle: A  graphical user interface for SHELXL. C.B.H\"ubschle, G.M.Sheldrick,
 B.Dittrich, J. Appl. Cryst. 2011, 44, 1281-1284, doi:10.1107/S0021889811043202.
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_computing_publication_material
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 XL- CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver. 6.12 W95/98/NT/2000/ME,
 Bruker-AXS
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;
 XL- CRYSTAL STRUCTURE REFINEMENT - SHELXTL Ver.6.12 W95/98/NT/2000/ME, 
 Bruker-AXS
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4922
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14996
_diffrn_reflns_theta_full        69.92
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    3.679
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   analytical
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.1914
_exptl_crystal_size_mid          0.0456
_exptl_crystal_size_min          0.0246
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.762
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                1579
_reflns_number_total             3030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cp00767g2.cif
_cod_data_source_block           zc205abs
_cod_depositor_comments          'Adding full bibliography for 7246847.cif.'
_cod_original_cell_volume        813.85(9)
_cod_database_code               7246847