1-{1-[(2-Chlorothiazol-5-yl)methyl]-2-[(2-chlorothiazol-5-yl)methylsulfanyl]-4-methyl-6-phenyl-1,6-dihydropyrimidin-5-yl}ethanone
Xiao-Fei Zhu; De-Qing Shi; Fang Luo; Zhi-Fang Wang; Acta Crystallographica Section E 63 (2007) o3516–o3516; doi:10.1107/S1600536807033764

data_2214828
_publ_section_title
1-{1-[(2-Chlorothiazol-5-yl)methyl]-2-[(2-chlorothiazol-5-yl)methylsulfanyl]-4-methyl-6-phenyl-1,6-dihydropyrimidin-5-yl}ethanone
_journal_coeditor_code           PR2011
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3516
_journal_page_last               o3516
_journal_paper_doi               10.1107/S1600536807033764
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H18 Cl2 N4 O S3'
_chemical_formula_moiety         'C21 H18 Cl2 N4 O S3'
_chemical_formula_sum            'C21 H18 Cl2 N4 O S3'
_chemical_formula_weight         509.47
_chemical_name_systematic
;
1-{1-[(2-Chlorothiazol-5-yl)methyl]-2-[(2-chlorothiazol-5-yl)methylsulfanyl]-
4-methyl-6-phenyl-1,6-dihydropyrimidin-5-yl}ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.8200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6123(5)
_cell_length_b                   18.7414(6)
_cell_length_c                   12.4631(9)
_cell_measurement_reflns_used    5976
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.36
_cell_volume                     2267.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15492
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_correction_T_min  0.8441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000 or Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0801P)^2^+0.0525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                3980
_reflns_number_total             4937
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pr2011.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214828
_cod_database_fobs_code          2214828