4-{4-Methyl-2-[(methyl)(2-methylphenyl)amino]-1,3-thiazol-5-yl}-<i>N</i>-(3-methylphenyl)pyrimidin-2-amine
Shi, Hai-Bo; Xu, Feng; Li, Hai-Bo; Hu, Wei-Xiao; Acta Crystallographica Section E 67 (2011) o259–; doi:10.1107/S1600536810053560

data_2229155
_publ_section_title
;
 4-{4-Methyl-2-[(methyl)(2-methylphenyl)amino]-1,3-thiazol-5-yl}-<i>N</i>-(3-methylphenyl)pyrimidin-2-amine
;
_journal_coeditor_code           NG5078
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o259
_journal_paper_doi               10.1107/S1600536810053560
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H23 N5 S'
_chemical_formula_moiety         'C23 H23 N5 S'
_chemical_formula_sum            'C23 H23 N5 S'
_chemical_formula_weight         401.52
_chemical_melting_point_gt       455
_chemical_melting_point_lt       458
_chemical_name_systematic
;
4-{4-Methyl-2-[(methyl)(2-methylphenyl)amino]-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
_cell_angle_alpha                86.590(9)
_cell_angle_beta                 81.657(7)
_cell_angle_gamma                85.926(8)
_cell_formula_units_Z            2
_cell_length_a                   7.886(2)
_cell_length_b                   9.576(3)
_cell_length_c                   13.531(4)
_cell_measurement_reflns_used    2962
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.05
_cell_volume                     1007.2(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku FC10/Saturn724+'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-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    0.0380
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9716
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.3916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                3652
_reflns_number_total             4535
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5078.cif
_cod_data_source_block           I
_cod_database_code               2229155
_cod_database_fobs_code          2229155