1,3-Bis(4-methoxybenzyl)-6-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
Li, Gong-Chun; Zhang, Li-Ke; Ju, Zhi-Yu; Yang, Feng-Ling; Acta Crystallographica Section E 66 (2010) o1858–; doi:10.1107/S1600536810024815

data_2226626
_publ_section_title
;
 1,3-Bis(4-methoxybenzyl)-6-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_journal_coeditor_code           PK2250
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1858
_journal_paper_doi               10.1107/S1600536810024815
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C21 H22 N2 O4'
_chemical_formula_moiety         'C21 H22 N2 O4'
_chemical_formula_sum            'C21 H22 N2 O4'
_chemical_formula_weight         366.41
_chemical_name_systematic
;
1,3-Bis(4-methoxybenzyl)-6-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.614(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4133(9)
_cell_length_b                   9.9290(10)
_cell_length_c                   21.407(3)
_cell_measurement_reflns_used    5810
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.90
_cell_volume                     1787.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2009)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2009)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2009)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2009)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17394
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.90
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_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4250
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_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0556P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2250.cif
_cod_data_source_block           I
_cod_original_cell_volume        1787.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226626
_cod_database_fobs_code          2226626