Ethyl 1-(2,6-difluorobenzyl)-4-(4,6-dimethoxypyrimidin-2-yl)-2-oxo-1,2-dihydroquinoline-3-carboxylate
Yuan-Xiang Li; Di-Zhao Chen; Xiao-Juan Gong; Acta Crystallographica Section E 63 (2007) o4855–o4855; doi:10.1107/S1600536807060345

data_2216599
_publ_section_title
;Ethyl
 1-(2,6-difluorobenzyl)-4-(4,6-dimethoxypyrimidin-2-yl)-2-oxo-1,2-dihydroquinoline-3-carboxylate
;
_journal_coeditor_code           IS2246
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4855
_journal_page_last               o4855
_journal_paper_doi               10.1107/S1600536807060345
_journal_volume                  63
_journal_year                    2007
_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 1-(2,6-difluorobenzyl)-4-(4,6-dimethoxypyrimidin-2-yl)-2-oxo-
1,2-dihydroquinoline-3-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.667(2)
_cell_length_b                   15.686(3)
_cell_length_c                   24.594(5)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.33
_cell_volume                     4500.9(15)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Bruker SMART 4K 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41620
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0676P)^2^+1.2956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                4211
_reflns_number_total             5503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2246.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               2216599
_cod_database_fobs_code          2216599