Exploring the multifunctionality of thioflavin- and deferiprone-based molecules as acetylcholinesterase inhibitors for potential application in Alzheimer's disease.
Telpoukhovskaia, Maria A.; Patrick, Brian O.; Rodríguez-Rodríguez, Cristina; Orvig, Chris; Molecular bioSystems 9 (2013) 792–805; doi:10.1039/c3mb25600f

data_1514862
_publ_section_title
;
 Exploring the multifunctionality of thioflavin- and deferiprone-based
 molecules as acetylcholinesterase inhibitors for potential application in
 Alzheimer's disease.
;
_journal_issue                   4
_journal_name_full               'Molecular bioSystems'
_journal_page_first              792
_journal_page_last               805
_journal_paper_doi               10.1039/c3mb25600f
_journal_volume                  9
_journal_year                    2013
_chemical_formula_sum            'C15 H16 N2 O3'
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_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.746(3)
_cell_angle_beta                 110.719(3)
_cell_angle_gamma                95.600(3)
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_cell_length_b                   8.3409(4)
_cell_length_c                   11.1686(6)
_cell_measurement_reflns_used    6462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.75
_cell_volume                     675.77(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_theta_max         28.32
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_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.36
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_exptl_crystal_size_min          0.08
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2665
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3mb25600f.txt
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