4-{2-[(3,4-Dichlorophenyl)(methyl)amino]-4-methyl-1,3-thiazol-5-yl}-<i>N</i>-(3-methylphenyl)pyrimidin-2-amine
Li, Hai-Bo; Shi, Hai-Bo; Hu, Wei-Xiao; Acta Crystallographica Section E 67 (2011) o260–; doi:10.1107/S1600536810053547

data_2229156
_publ_section_title
;
 4-{2-[(3,4-Dichlorophenyl)(methyl)amino]-4-methyl-1,3-thiazol-5-yl}-<i>N</i>-(3-methylphenyl)pyrimidin-2-amine
;
_journal_coeditor_code           NG5079
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o260
_journal_paper_doi               10.1107/S1600536810053547
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H19 Cl2 N5 S'
_chemical_formula_moiety         'C22 H19 Cl2 N5 S'
_chemical_formula_sum            'C22 H19 Cl2 N5 S'
_chemical_formula_weight         456.38
_chemical_melting_point_gt       473
_chemical_melting_point_lt       472
_chemical_name_systematic
;
4-{2-[(3,4-Dichlorophenyl)(methyl)amino]-4-methyl-1,3-thiazol-5-yl}-
<i>N</i>-(3-methylphenyl)pyrimidin-2-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
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_cell_angle_beta                 76.727(5)
_cell_angle_gamma                86.002(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9679(15)
_cell_length_b                   9.4042(19)
_cell_length_c                   14.166(3)
_cell_measurement_reflns_used    3163
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.30
_cell_volume                     1028.4(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9828
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.8444
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.1912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                3906
_reflns_number_total             4626
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5079.cif
_cod_data_source_block           I
_cod_original_cell_volume        1028.4(3)
_cod_database_code               2229156
_cod_database_fobs_code          2229156