5-[(3,5-Dichloroanilino)methyl]-<i>N</i>-(3,5-dichlorophenyl)-6-methyl-2-phenylpyrimidin-4-amine
Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz; Acta Crystallographica Section E 68 (2012) o3412–; doi:10.1107/S160053681204665X

data_2236933
_publ_section_title
;
 5-[(3,5-Dichloroanilino)methyl]-<i>N</i>-(3,5-dichlorophenyl)-6-methyl-2-phenylpyrimidin-4-amine
;
_journal_coeditor_code           IS5217
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3412
_journal_paper_doi               10.1107/S160053681204665X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H18 Cl4 N4'
_chemical_formula_moiety         'C24 H18 Cl4 N4'
_chemical_formula_sum            'C24 H18 Cl4 N4'
_chemical_formula_weight         504.22
_chemical_name_systematic
5-[(3,5-Dichloroanilino)methyl]-<i>N</i>-(3,5-dichlorophenyl)-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                76.53(5)
_cell_angle_beta                 78.95(5)
_cell_angle_gamma                81.42(5)
_cell_formula_units_Z            2
_cell_length_a                   8.267(3)
_cell_length_b                   11.271(4)
_cell_length_c                   12.788(4)
_cell_measurement_reflns_used    12129
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      32.56
_cell_measurement_theta_min      4.28
_cell_volume                     1130.4(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Xcalibur PX 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19215
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         4.28
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                5082
_reflns_number_total             8041
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5217.cif
_cod_data_source_block           I
_cod_database_code               2236933
_cod_database_fobs_code          2236933