6-(2-Chlorobenzyl)-1-(4-chlorophenyl)-7-hydroxy-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyrimidin-5-one
Wysocki, Waldemar; Matosiuk, Dariusz; Rzadkowska, Marzena; Karczmarzyk, Zbigniew; Urbańczyk-Lipkowska, Zofia; Kalicki, Przemysław; Acta Crystallographica Section E 66 (2010) o2742–o2743; doi:10.1107/S160053681003919X

data_2227426
_publ_section_title
;
 6-(2-Chlorobenzyl)-1-(4-chlorophenyl)-7-hydroxy-2,3-dihydro-1<i>H</i>-imidazo[1,2-<i>a</i>]pyrimidin-5-one
;
_journal_coeditor_code           FJ2343
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2742
_journal_page_last               o2743
_journal_paper_doi               10.1107/S160053681003919X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C19 H15 Cl2 N3 O2'
_chemical_formula_moiety         'C19 H15 Cl2 N3 O2'
_chemical_formula_sum            'C19 H15 Cl2 N3 O2'
_chemical_formula_weight         388.24
_chemical_name_systematic
;
6-(2-Chlorobenzyl)-1-(4-chlorophenyl)-7-hydroxy-2,3-dihydro-1<i>H</i>-
imidazo[1,2-<i>a</i>]pyrimidin-5-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.283(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4521(3)
_cell_length_b                   12.8287(4)
_cell_length_c                   11.7255(3)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      3.88
_cell_volume                     1712.31(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12489
_diffrn_reflns_theta_full        67.77
_diffrn_reflns_theta_max         67.77
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0566P)^2^+0.4965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2521
_reflns_number_total             3040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2343.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227426
_cod_database_fobs_code          2227426