1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
El Hafi, Mohamed; Boulhaoua, Mohammed; Lahmidi, Sanae; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 3 (2018) x180875–; doi:10.1107/S2414314618008751

data_1549607
_publ_section_title
;
 1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
;
_journal_coeditor_code           HB4239
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180875
_journal_paper_doi               10.1107/S2414314618008751
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C19 H13 F3 N4'
_chemical_formula_moiety         'C19 H13 F3 N4'
_chemical_formula_sum            'C19 H13 F3 N4'
_chemical_formula_weight         354.33
_chemical_name_systematic
1-Methyl-4-phenyl-3-[4-(trifluoromethyl)phenyl]-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidine
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 99.540(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0553(10)
_cell_length_b                   15.7338(12)
_cell_length_c                   6.9701(5)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4615
_cell_measurement_theta_min      2.9764
_cell_volume                     1628.2(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008a), <i>CELL_NOW</i> (Sheldrick,
2008b)
;
_computing_structure_refinement
;
<i>SHELXL2016</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17099
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.454
_diffrn_reflns_theta_min         2.976
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Sheldrick, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         16740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0509P)^2^+0.8087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                12748
_reflns_number_total             16740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4239sup1.cif
_cod_data_source_block           I
_cod_database_code               1549607
_cod_database_fobs_code          1549607
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              2756
_shelx_res_checksum              97025