The structures of 1,4-diaryl-5-trifluoromethyl-1<i>H</i>-1,2,3-triazoles related to J147, a drug for treating Alzheimer's disease
Farrán, M. Ángeles; Bonet, M. Ángels; Claramunt, Rosa M.; Torralba, M. Carmen; Alkorta, Ibon; Elguero, José; Acta Crystallographica Section C 74 (2018) 513–522; doi:10.1107/S2053229618004394

data_2021084
_publ_section_title
;
 The structures of 1,4-diaryl-5-trifluoromethyl-1<i>H</i>-1,2,3-triazoles
 related to J147, a drug for treating Alzheimer's disease
;
_journal_coeditor_code           YP3155
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              513
_journal_page_last               522
_journal_paper_doi               10.1107/S2053229618004394
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H16 F3 N3 O'
_chemical_formula_moiety         'C18 H16 F3 N3 O'
_chemical_formula_sum            'C18 H16 F3 N3 O'
_chemical_formula_weight         347.34
_chemical_name_systematic
1-(2,4-Dimethylphenyl)-4-(4-methoxyphenyl)-5-trifluoromethyl-1<i>H</i>-1,2,3-triazole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                106.105(4)
_cell_angle_beta                 95.554(4)
_cell_angle_gamma                110.049(4)
_cell_formula_units_Z            2
_cell_length_a                   8.829(2)
_cell_length_b                   9.513(2)
_cell_length_c                   11.598(3)
_cell_measurement_reflns_used    1698
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5241
_cell_measurement_theta_min      2.4162
_cell_volume                     859.1(3)
_computing_cell_refinement
;
<i>SMART</i> (Bruker, 2002)
;
_computing_data_collection
;
<i>SMART</i> (Bruker, 2002)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2002)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6496
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.494
_diffrn_reflns_theta_min         1.870
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.143
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3096
_refine_ls_number_restraints     292
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_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0648P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                1709
_reflns_number_total             3096
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           4_4OMe24Me
_cod_original_cell_volume        859.1(4)
_cod_database_code               2021084
_cod_database_fobs_code          2021084
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