Synthesis, kinetic studies and molecular modeling of novel tacrine dimers as cholinesterase inhibitors.
de Aquino, Roney Anderson Nascimento; Modolo, Luzia Valentina; Alves, Rosemeire Brondi; de Fátima, Angelo; Organic & biomolecular chemistry 11 (2013) 8395–8409; doi:10.1039/c3ob41762j

data_7153199
_publ_section_title
;
 Synthesis, kinetic studies and molecular modeling of novel tacrine dimers
 as cholinesterase inhibitors.
;
_journal_issue                   48
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8395
_journal_page_last               8409
_journal_paper_doi               10.1039/c3ob41762j
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C32 H32 N4, 2(C4 H F6 O4)'
_chemical_formula_sum            'C40 H34 F12 N4 O8'
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_chemical_name_systematic
;
 ?
;
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_cell_angle_alpha                100.578(3)
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_cell_measurement_temperature    120(2)
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_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4186
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_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scan'
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34 (release 07-07-2010 CrysAlis171 .NET)
(compiled Jul  7 2010,16:04:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             474
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5138
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+0.5435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                3761
_reflns_number_total             5138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob41762j.txt
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_cod_database_code               7153199