<i>N</i>-(2-Fluorophenyl)-5-[(4-methoxyphenyl)aminomethyl]-6-methyl-2-phenylpyrimidin-4-amine
Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz; Acta Crystallographica Section E 67 (2011) o3162–; doi:10.1107/S1600536811045028

data_2232682
_publ_section_title
;
 <i>N</i>-(2-Fluorophenyl)-5-[(4-methoxyphenyl)aminomethyl]-6-methyl-2-phenylpyrimidin-4-amine
;
_journal_coeditor_code           GK2418
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3162
_journal_paper_doi               10.1107/S1600536811045028
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H23 F N4 O'
_chemical_formula_moiety         'C25 H23 F N4 O'
_chemical_formula_sum            'C25 H23 F N4 O'
_chemical_formula_weight         414.47
_chemical_name_systematic
;
<i>N</i>-(2-Fluorophenyl)-5-[(4-methoxyphenyl)aminomethyl]-6-methyl-2-
phenylpyrimidin-4-amine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.22(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.075(11)
_cell_length_b                   8.922(4)
_cell_length_c                   22.983(10)
_cell_measurement_reflns_used    14660
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      38.52
_cell_measurement_theta_min      4.22
_cell_volume                     4112(4)
_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 0.977
_diffrn_measured_fraction_theta_max 0.904
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            28521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         38.52
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1214
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2418.cif
_cod_data_source_block           I
_cod_original_cell_volume        4112(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232682
_cod_database_fobs_code          2232682