Ethyl 2-(2,6-difluorobenzyloxy)-4-(4,6-dimethoxypyrimidin-2-yl)quinoline-3-carboxylate
Li, Yuan-xiang; Acta Crystallographica Section E 65 (2009) o2101–; doi:10.1107/S1600536809030499

data_2223044
_publ_section_title
;Ethyl
 2-(2,6-difluorobenzyloxy)-4-(4,6-dimethoxypyrimidin-2-yl)quinoline-3-carboxylate
;
_journal_coeditor_code           DN2477
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2101
_journal_paper_doi               10.1107/S1600536809030499
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H21 F2 N3 O5'
_chemical_formula_moiety         'C25 H21 F2 N3 O5'
_chemical_formula_sum            'C25 H21 F2 N3 O5'
_chemical_formula_weight         481.45
_chemical_name_systematic
;
Ethyl 2-(2,6-difluorobenzyloxy)-4-(4,6-dimethoxypyrimidin-2-yl)quinoline-3-
carboxylate
;
_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                84.4660(10)
_cell_angle_beta                 82.251(2)
_cell_angle_gamma                81.3940(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6623(6)
_cell_length_b                   10.7044(6)
_cell_length_c                   11.3856(7)
_cell_measurement_reflns_used    4454
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.54
_cell_volume                     1150.21(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12431
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0521
_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^)+(0.1077P)^2^+0.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                3541
_reflns_number_total             4954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2477.cif
_cod_data_source_block           I
_cod_database_code               2223044
_cod_database_fobs_code          2223044