2-(4,6-Dimethoxypyrimidin-2-yloxy)-6-fluoro-<i>N</i>-(3-methylpyridyl)benzylamine
De-Long Shen; Qi-Sun Gong; Cheng-Xia Tan; Jian-Quan Weng; Acta Crystallographica Section E 61 (2005) o2270–o2271; doi:10.1107/S1600536805019446

data_2206217
_publ_section_title
2-(4,6-Dimethoxypyrimidin-2-yloxy)-6-fluoro-<i>N</i>-(3-methylpyridyl)benzylamine
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2270
_journal_page_last               o2271
_journal_paper_doi               10.1107/S1600536805019446
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C19 H19 F N4 O3'
_chemical_formula_moiety         'C19 H19 F N4 O3'
_chemical_formula_sum            'C19 H19 F N4 O3'
_chemical_formula_weight         370.38
_chemical_name_systematic
;
2-(4,6-Dimethoxypyrimidin-2-yloxy)-6-fluoro-N-(3-methylpyridyl)benzylamine
;
_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                113.4470(10)
_cell_angle_beta                 98.8520(10)
_cell_angle_gamma                106.364(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8490(10)
_cell_length_b                   10.5810(10)
_cell_length_c                   11.3773(8)
_cell_measurement_reflns_used    3528
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     893.89(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'please supply'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6292
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.329
_refine_ls_extinction_coef       0.050(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0496
_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^)+(0.1093P)^2^+0.0797P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                2983
_reflns_number_total             3991
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            is6083.cif
_cod_data_source_block           I
_cod_database_code               2206217