5-[(4-Ethoxyanilino)methyl]-<i>N</i>-(2-fluorophenyl)-6-methyl-2-phenylpyrimidin-4-amine
Cieplik, Jerzy; Stolarczyk, Marcin; Bryndal, Iwona; Lis, Tadeusz; Acta Crystallographica Section E 68 (2012) o1729–o1730; doi:10.1107/S1600536812021046

data_2235003
_publ_section_title
;
 5-[(4-Ethoxyanilino)methyl]-<i>N</i>-(2-fluorophenyl)-6-methyl-2-phenylpyrimidin-4-amine
;
_journal_coeditor_code           GK2480
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1729
_journal_page_last               o1730
_journal_paper_doi               10.1107/S1600536812021046
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H25 F N4 O'
_chemical_formula_moiety         'C26 H25 F N4 O'
_chemical_formula_sum            'C26 H25 F N4 O'
_chemical_formula_weight         428.50
_chemical_name_systematic
5-[(4-Ethoxyanilino)methyl]-<i>N</i>-(2-fluorophenyl)-6-methyl-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                81.92(4)
_cell_angle_beta                 87.52(4)
_cell_angle_gamma                85.90(4)
_cell_formula_units_Z            4
_cell_length_a                   9.227(4)
_cell_length_b                   10.085(4)
_cell_length_c                   23.699(9)
_cell_measurement_reflns_used    13387
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      35.11
_cell_measurement_theta_min      4.22
_cell_volume                     2176.6(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    '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 0.991
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur PX \k-geometry'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.1250
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            32959
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         35.11
_diffrn_reflns_theta_min         4.22
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         18015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                8365
_reflns_number_total             18015
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2480.cif
_cod_data_source_block           I
_cod_database_code               2235003
_cod_database_fobs_code          2235003