5-(4-Methoxybenzoyl)-4-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)ethylidenenamino]pyrimidin-2(1<i>H</i>)-one
Özçelik, Suzan; Dinçer, Muharrem; Sarıpınar, Emin; Yılmaz, Çiğdem; Acta Crystallographica Section E 61 (2005) o637–o638; doi:10.1107/S1600536805004149

data_2205325
_publ_section_title
5-(4-Methoxybenzoyl)-4-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)ethylidenenamino]pyrimidin-2(1<i>H</i>)-one
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o637
_journal_page_last               o638
_journal_paper_doi               10.1107/S1600536805004149
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C27 H23 N3 O5'
_chemical_formula_moiety         'C27 H23 N3 O5'
_chemical_formula_sum            'C27 H23 N3 O5'
_chemical_formula_weight         469.48
_chemical_name_systematic
;
5-(4-Methoxybenzoyl)-4-(4-methoxyphenyl)1-[1-(4-
methoxyphenyl)ethylidenenamino]pyrimidin-2(1H)-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.147(7)
_cell_angle_beta                 83.542(7)
_cell_angle_gamma                76.749(7)
_cell_formula_units_Z            2
_cell_length_a                   8.1127(7)
_cell_length_b                   10.9405(9)
_cell_length_c                   13.9263(11)
_cell_measurement_reflns_used    15633
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.77
_cell_measurement_theta_min      1.95
_cell_volume                     1170.54(17)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12784
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0787P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                2655
_reflns_number_total             4119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6471.cif
_cod_data_source_block           3
_cod_database_code               2205325
_cod_database_fobs_code          2205325