5-[(4-Fluoroanilino)methyl]-6-methyl-<i>N</i>-(4-methylphenyl)-2-phenylpyrimidin-4-amine
Cieplik, Jerzy; Stolarczyk, Marcin; Bryndal, Iwona; Lis, Tadeusz; Acta Crystallographica Section E 68 (2012) o2922–; doi:10.1107/S160053681203783X

data_2236387
_publ_section_title
;
 5-[(4-Fluoroanilino)methyl]-6-methyl-<i>N</i>-(4-methylphenyl)-2-phenylpyrimidin-4-amine
;
_journal_coeditor_code           IS5187
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2922
_journal_paper_doi               10.1107/S160053681203783X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C25 H23 F N4'
_chemical_formula_moiety         'C25 H23 F N4'
_chemical_formula_sum            'C25 H23 F N4'
_chemical_formula_weight         398.47
_chemical_melting_point          424
_chemical_name_systematic
;
5-[(4-Fluoroanilino)methyl]-6-methyl-<i>N</i>-(4-methylphenyl)-2-phenylpyrimidin-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                88.78(4)
_cell_angle_beta                 89.12(4)
_cell_angle_gamma                82.75(5)
_cell_formula_units_Z            2
_cell_length_a                   8.306(4)
_cell_length_b                   10.070(4)
_cell_length_c                   12.234(5)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      4.84
_cell_volume                     1014.8(8)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
'Oxford Xcalibur PX diffractometer with Onyx CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         4.84
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle block'
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         8461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                4334
_reflns_number_total             8461
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5187.cif
_cod_data_source_block           I
_cod_database_code               2236387
_cod_database_fobs_code          2236387