<i>N</i>-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine
Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz; Acta Crystallographica Section E 69 (2013) o1831–o1832; doi:10.1107/S160053681303170X

data_2238900
_publ_section_title
;
 <i>N</i>-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1831
_journal_page_last               o1832
_journal_paper_doi               10.1107/S160053681303170X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C26 H23 F3 N4 O'
_chemical_formula_moiety         'C26 H23 F3 N4 O'
_chemical_formula_sum            'C26 H23 F3 N4 O'
_chemical_formula_weight         464.48
_chemical_melting_point          470
_chemical_name_systematic
<i>N</i>-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.89(3)
_cell_angle_beta                 99.19(3)
_cell_angle_gamma                103.26(3)
_cell_formula_units_Z            4
_cell_length_a                   8.724(3)
_cell_length_b                   15.141(6)
_cell_length_c                   17.844(7)
_cell_measurement_reflns_used    6466
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.83
_cell_measurement_theta_min      2.78
_cell_volume                     2251.3(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur PX diffractometer with Ruby CCD'
_diffrn_measurement_method       \w
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19792
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         11372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+1.2149P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                8352
_reflns_number_total             11372
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2321.cif
_cod_data_source_block           I
_cod_database_code               2238900