1,3-Bis(4-<i>tert</i>-butylbenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
Li, Gong-Chun; Wang, Hong-Sheng; Zhu, Feng-Xiang; Niu, Yu-Jiao; Acta Crystallographica Section E 67 (2011) o1608–; doi:10.1107/S160053681102054X

data_2230825
_publ_section_title
;
 1,3-Bis(4-<i>tert</i>-butylbenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_journal_coeditor_code           OM2436
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1608
_journal_paper_doi               10.1107/S160053681102054X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H32 N2 O2'
_chemical_formula_moiety         'C26 H32 N2 O2'
_chemical_formula_sum            'C26 H32 N2 O2'
_chemical_formula_weight         404.54
_chemical_name_systematic
;
1,3-Bis(4-<i>tert</i>-butylbenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
;
_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
_cell_angle_alpha                88.643(4)
_cell_angle_beta                 84.809(4)
_cell_angle_gamma                78.381(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5742(18)
_cell_length_b                   12.191(3)
_cell_length_c                   13.080(3)
_cell_measurement_reflns_used    2134
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      2.32
_cell_volume                     1178.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5993
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.2026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1981
_reflns_number_gt                2609
_reflns_number_total             4127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2436.cif
_cod_data_source_block           I
_cod_original_cell_volume        1178.2(5)
_cod_database_code               2230825
_cod_database_fobs_code          2230825