Methyl 2-{<i>N</i>-[2-(2,4-dichlorophenoxy)acetyl]-4-[(4,6-dimethoxypyrimidin-2-yl)oxy]anilino}propanoate
Ning, Lihong; Peng, Hao; He, Hongwu; Acta Crystallographica Section E 68 (2012) o2046–; doi:10.1107/S1600536812025494

data_2235676
_publ_section_title
;
 Methyl
 2-{<i>N</i>-[2-(2,4-dichlorophenoxy)acetyl]-4-[(4,6-dimethoxypyrimidin-2-yl)oxy]anilino}propanoate
;
_journal_coeditor_code           WN2477
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2046
_journal_paper_doi               10.1107/S1600536812025494
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H23 Cl2 N3 O7'
_chemical_formula_moiety         'C24 H23 Cl2 N3 O7'
_chemical_formula_sum            'C24 H23 Cl2 N3 O7'
_chemical_formula_weight         536.35
_chemical_name_systematic
;
Methyl 2-{<i>N</i>-[2-(2,4-dichlorophenoxy)acetyl]-
4-[(4,6-dimethoxypyrimidin-2-yl)oxy]anilino}propanoate
;
_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                85.178(2)
_cell_angle_beta                 78.702(2)
_cell_angle_gamma                80.032(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2438(9)
_cell_length_b                   11.2405(12)
_cell_length_c                   14.2502(15)
_cell_measurement_reflns_used    5848
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.41
_cell_volume                     1273.6(2)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL-97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS-97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15581
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+0.2621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                4390
_reflns_number_total             6204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wn2477.cif
_cod_data_source_block           I
_cod_database_code               2235676
_cod_database_fobs_code          2235676