Methyl 4-{2-chloro-4-[2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamino]phenoxy}benzoate
Zheng-Bo Chen; Jun Wu; Pei-Zhi Zhang; Dong-Dong Wu; Acta Crystallographica Section E 62 (2006) o3285–o3286; doi:10.1107/S1600536806025189

data_2209825
_publ_section_title
;Methyl
 4-{2-chloro-4-[2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamino]phenoxy}benzoate
;
_journal_coeditor_code           ER2005
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3285
_journal_page_last               o3286
_journal_paper_doi               10.1107/S1600536806025189
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H24 Cl N3 O6'
_chemical_formula_moiety         'C27 H24 Cl N3 O6'
_chemical_formula_sum            'C27 H24 Cl N3 O6'
_chemical_formula_weight         521.94
_chemical_name_systematic
;
Methyl
4-{2-chloro-4-[2-(4,6-dimethoxypyrimidin-2-yloxy)benzylamino]phenoxy}benzoate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.02(3)
_cell_angle_beta                 116.33(3)
_cell_angle_gamma                94.746(19)
_cell_formula_units_Z            2
_cell_length_a                   10.763(4)
_cell_length_b                   11.066(6)
_cell_length_c                   12.051(4)
_cell_measurement_reflns_used    9127
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1256.8(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12447
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0686P)^2^+0.0343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3660
_reflns_number_total             5677
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2005.cif
_cod_data_source_block           I
_cod_database_code               2209825