5-(4-Methylbenzoyl)-4-<i>p</i>-tolyl-1-(1-<i>p</i>-tolylethylideneamino)pyrimidin-2(1<i>H</i>)-one
Dinçer, Muharrem; Özdemir, Namık; Önal, Zülbiye; Korkusuz, Elif; Acta Crystallographica Section E 63 (2007) o4791–o4792; doi:10.1107/S1600536807059284

data_2216536
_publ_section_title
5-(4-Methylbenzoyl)-4-<i>p</i>-tolyl-1-(1-<i>p</i>-tolylethylideneamino)pyrimidin-2(1<i>H</i>)-one
_journal_coeditor_code           HG2349
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4791
_journal_page_last               o4792
_journal_paper_doi               10.1107/S1600536807059284
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H25 N3 O2'
_chemical_formula_moiety         'C28 H25 N3 O2'
_chemical_formula_sum            'C28 H25 N3 O2'
_chemical_formula_weight         435.51
_chemical_name_systematic
;
5-(4-Methylbenzoyl)-4-p-tolyl-1-(1-p-tolylethylideneamino)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                90.814(6)
_cell_angle_beta                 103.780(5)
_cell_angle_gamma                102.235(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0337(6)
_cell_length_b                   10.5159(8)
_cell_length_c                   14.6372(11)
_cell_measurement_reflns_used    18925
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.37
_cell_volume                     1170.98(16)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_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 (Farrugia, 1999) and PLATON (Spek, 2003)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17054
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9795
_exptl_absorpt_correction_T_min  0.9512
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.127
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0563P)^2^+0.1024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                4001
_reflns_number_total             5518
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2349.cif
_cod_data_source_block           I
_cod_original_cell_volume        1170.97(15)
_cod_database_code               2216536
_cod_database_fobs_code          2216536