Methyl 2,6-bis[(5-chloro-4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
Fun, Hoong-Kun; Goh, Jia Hao; Rai, Sankappa; Isloor, Arun M.; Shetty, Prakash; Acta Crystallographica Section E 66 (2010) o1869–o1870; doi:10.1107/S1600536810024785

data_2226388
_publ_section_title
;
 Methyl 2,6-bis[(5-chloro-4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
;
_journal_coeditor_code           CI5115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1869
_journal_page_last               o1870
_journal_paper_doi               10.1107/S1600536810024785
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H18 Cl2 N4 O8'
_chemical_formula_moiety         'C20 H18 Cl2 N4 O8'
_chemical_formula_sum            'C20 H18 Cl2 N4 O8'
_chemical_formula_weight         513.28
_chemical_name_systematic
;
Methyl 2,6-bis[(5-chloro-4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.014(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.354(3)
_cell_length_b                   8.0485(8)
_cell_length_c                   22.5923(19)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.66
_cell_volume                     4475.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22170
_diffrn_reflns_theta_full        32.64
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_correction_T_min  0.8248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.579
_exptl_crystal_size_mid          0.308
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0781P)^2^+1.9869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                6824
_reflns_number_total             8040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5115.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226388
_cod_database_fobs_code          2226388