6-Benzyl-7-hydroxy-1-(2-methoxyphenyl)-2,3-dihydro-1<i>H</i>,7<i>H</i>-imidazo[1,2-<i>a</i>]pyrimidin-5-one
Wysocki, Waldemar; Matosiuk, Dariusz; Karczmarzyk, Zbigniew; Rządkowska, Marzena; Urbańczyk-Lipkowska, Zofia; Acta Crystallographica Section E 62 (2006) o2548–o2550; doi:10.1107/S1600536806019015

data_2209116
_publ_section_title
6-Benzyl-7-hydroxy-1-(2-methoxyphenyl)-2,3-dihydro-1<i>H</i>,7<i>H</i>-imidazo[1,2-<i>a</i>]pyrimidin-5-one
_journal_coeditor_code           BX2005
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2548
_journal_page_last               o2550
_journal_paper_doi               10.1107/S1600536806019015
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H19 N3 O3'
_chemical_formula_moiety         'C20 H19 N3 O3'
_chemical_formula_sum            'C20 H19 N3 O3'
_chemical_formula_weight         349.38
_chemical_name_systematic
;
6-Benzyl-7-hydroxy-1-(2-methoxyphenyl)-1H,7H-2,3-
dihydroimidazo[1,2-a]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'
_cell_angle_alpha                90
_cell_angle_beta                 90.785(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1771(6)
_cell_length_b                   13.2172(7)
_cell_length_c                   11.0141(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      42.58
_cell_measurement_theta_min      20.78
_cell_volume                     1772.52(18)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97, PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Enraf--Nonius TurboCAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3758
_diffrn_reflns_theta_full        74.23
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       0.0110(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0729P)^2^+0.2545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                1998
_reflns_number_total             3565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2005.cif
_cod_data_source_block           Va
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209116
_cod_database_fobs_code          2209116