<i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>'-(4,6-dimethoxypyrimidin-2-yl)urea
Wang, Qing-Dong; Xue, Si-Jia; Yan, Lin; Ke, Shao-Yong; Acta Crystallographica Section E 62 (2006) o2824–o2825; doi:10.1107/S1600536806021684

data_2209392
_publ_section_title
;
 <i>N</i>-(2,6-Difluorobenzoyl)-<i>N</i>'-(4,6-dimethoxypyrimidin-2-yl)urea
;
_journal_coeditor_code           BI2017
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2824
_journal_page_last               o2825
_journal_paper_doi               10.1107/S1600536806021684
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C14 H12 F2 N4 O4'
_chemical_formula_moiety         'C14 H12 F2 N4 O4'
_chemical_formula_sum            'C14 H12 F2 N4 O4'
_chemical_formula_weight         338.28
_chemical_melting_point          433
_chemical_name_systematic
;
N-(2,6-Difluorobenzoyl)-N'-(4,6-dimethoxypyrimidin-2-yl)urea
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.371(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6870(8)
_cell_length_b                   31.097(3)
_cell_length_c                   6.7432(7)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.62
_cell_volume                     1511.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6669
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.31
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       '0.6 (1) x 10^2^'
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   0.9564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1801
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.000314
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = [1 - (F~o~ - F~c~)^2^/36\s^2^(F)]^2^/
[7.65T~0~(x) + 9.99T~1~(x) + 2.89T~2~(x)],
where T~i~ are the Chebychev polynomials and x = F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0747
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                1314
_reflns_number_total             1809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2017.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2209392
_cod_database_fobs_code          2209392