4-(4-Chlorophenyl)-6-(methylsulfanyl)pyrimidin-2-amine
Zhao, Qi-Hua; Li, Li-Nan; Wang, Kun-Miao; Acta Crystallographica Section E 65 (2009) o1793–; doi:10.1107/S1600536809024891

data_2222873
_publ_section_title
;
 4-(4-Chlorophenyl)-6-(methylsulfanyl)pyrimidin-2-amine
;
_journal_coeditor_code           SI2183
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1793
_journal_paper_doi               10.1107/S1600536809024891
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H10 Cl N3 S'
_chemical_formula_moiety         'C11 H10 Cl N3 S'
_chemical_formula_sum            'C11 H10 Cl N3 S'
_chemical_formula_weight         251.73
_chemical_name_systematic
;
4-(4-Chlorophenyl)-6-(methylsulfanyl)pyrimidin-2-amine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8148(11)
_cell_length_b                   10.6107(16)
_cell_length_c                   16.509(3)
_cell_measurement_reflns_used    3984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.430
_cell_measurement_theta_min      2.28
_cell_volume                     1193.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEXII 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7825
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.200
_refine_ls_abs_structure_details 'Flack (1983), 1061 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.036P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                1841
_reflns_number_total             2800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2183.cif
_cod_data_source_block           I
_cod_original_cell_volume        1193.7(3)
_cod_database_code               2222873
_cod_database_fobs_code          2222873