1,3-Bis(2-chlorobenzoyl)-3,4,5,6-tetrahydropyrimidine-2(1<i>H</i>)-thione
Sema Öztürk Yıldırım; Mehmet Akkurt; Murat Genç; Memet Şekerci; H.-K. Fun; Acta Crystallographica Section E 62 (2006) o3697–o3698; doi:10.1107/S1600536806030236

data_2210413
_publ_section_title
;
 1,3-Bis(2-chlorobenzoyl)-3,4,5,6-tetrahydropyrimidine-2(1<i>H</i>)-thione
;
_journal_coeditor_code           WN2054
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3697
_journal_page_last               o3698
_journal_paper_doi               10.1107/S1600536806030236
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H14 Cl2 N2 O2 S'
_chemical_formula_moiety         'C18 H14 Cl2 N2 O2 S'
_chemical_formula_sum            'C18 H14 Cl2 N2 O2 S'
_chemical_formula_weight         393.28
_chemical_name_systematic
;
1,3-Bis(2-chlorobenzoyl)-3,4,5,6-tetrahydropyrimidine-2(1H)-thione
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 95.399(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.361(5)
_cell_length_b                   12.917(5)
_cell_length_c                   12.186(5)
_cell_measurement_reflns_used    5913
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.39
_cell_volume                     1780.4(13)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20918
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        31.72
_diffrn_reflns_theta_max         31.72
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent dark green'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.640
_exptl_crystal_size_min          0.640
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0706P)^2^+0.7185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                3082
_reflns_number_total             5828
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2054.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210413
_cod_database_fobs_code          2210413