6-(2,6-Dichlorobenzyl)-5-ethyl-2-(4-methoxybenzylsulfanyl)pyrimidin-4(3<i>H</i>)-one
Yue-Ping Wang; Fen-Er Chen; Min-Qin Chen; Acta Crystallographica Section E 63 (2007) o3590–o3590; doi:10.1107/S1600536807034976

data_2214851
_publ_section_title
6-(2,6-Dichlorobenzyl)-5-ethyl-2-(4-methoxybenzylsulfanyl)pyrimidin-4(3<i>H</i>)-one
_journal_coeditor_code           RZ2158
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3590
_journal_page_last               o3590
_journal_paper_doi               10.1107/S1600536807034976
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H20 Cl2 N2 O2 S'
_chemical_formula_moiety         'C21 H20 Cl2 N2 O2 S'
_chemical_formula_sum            'C21 H20 Cl2 N2 O2 S'
_chemical_formula_weight         435.35
_chemical_name_systematic
;
6-(2,6-Dichlorobenzyl)-5-ethyl-2-(4-methoxybenzylsulfanyl)pyrimidin-4(3H)-one
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.901(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.037(3)
_cell_length_b                   17.264(5)
_cell_length_c                   13.006(4)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.230
_cell_measurement_theta_min      2.418
_cell_volume                     2167.4(11)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10682
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9404
_exptl_absorpt_correction_T_min  0.9217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0693
_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^)+(0.1246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                2050
_reflns_number_total             4733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2158.cif
_cod_data_source_block           I
_cod_original_cell_volume        2167.4(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214851
_cod_database_fobs_code          2214851