The structure of the anti-aging agent J147 used for treating Alzheimer's disease
Clarkson, Guy J.; Farrán, M. Ángeles; Claramunt, Rosa M.; Alkorta, Ibon; Elguero, José; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S205322961900144X

data_2021484
_publ_section_title
;
 The structure of the anti-aging agent J147 used for treating Alzheimer's
 disease
;
_journal_coeditor_code           YF3163
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961900144X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C18 H17 F3 N2 O2'
_chemical_formula_moiety         'C18 H17 F3 N2 O2'
_chemical_formula_sum            'C18 H17 F3 N2 O2'
_chemical_formula_weight         350.33
_chemical_name_systematic
(<i>E</i>)-<i>N</i>-(2,4-Dimethylphenyl)-2,2,2-trifluoro-<i>N</i>'-(3-methoxybenzylidene)acetohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   14.2369(3)
_cell_length_c                   7.9898(2)
_cell_measurement_reflns_used    8396
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      6.3850
_cell_volume                     1690.68(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku Oxford Diffraction SuperNova diffractometer with a dual
source (Cu at zero) equipped with an AtlasS2 CCD area detector
;
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0194
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_min         2.973
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
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_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5945
_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0644P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                4685
_reflns_number_total             5945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3163sup1.cif
_cod_data_source_block           I
_cod_database_code               2021484
_cod_database_fobs_code          2021484
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              61227
_shelx_res_checksum              87491