Ethyl 3-(4-fluorophenyl)-6-methyl-4-oxo-2-(1-cyclohexylamino)-3,4-dihydrofuro[2,3-<i>d</i>]pyrimidine-5-carboxylate
Yong Sun; Guo-Ping Zeng; Yang-Gen Hu; Acta Crystallographica Section E 64 (2008) o311–o312; doi:10.1107/S1600536807066780

data_2216882
_publ_section_title
;Ethyl
 3-(4-fluorophenyl)-6-methyl-4-oxo-2-(1-cyclohexylamino)-3,4-dihydrofuro[2,3-<i>d</i>]pyrimidine-5-carboxylate
;
_journal_coeditor_code           AT2523
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o311
_journal_page_last               o312
_journal_paper_doi               10.1107/S1600536807066780
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C22 H24 F N3 O4'
_chemical_formula_moiety         'C22 H24 F N3 O4'
_chemical_formula_sum            'C22 H24 F N3 O4'
_chemical_formula_weight         413.44
_chemical_name_systematic
;
Ethyl 3-(4-fluorophenyl)-6-methyl-4-oxo-
2-(1-cyclohexylamino)-3,4-dihydrofuro[2,3-d]pyrimidine-5-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                106.6810(10)
_cell_angle_beta                 100.417(2)
_cell_angle_gamma                101.550(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2051(8)
_cell_length_b                   10.7957(9)
_cell_length_c                   11.6601(10)
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.27
_cell_volume                     1051.86(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            10785
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.084P)^2^+0.0618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                2941
_reflns_number_total             4505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2523.cif
_cod_data_source_block           I
_cod_original_cell_volume        1051.85(16)
_cod_database_code               2216882
_cod_database_fobs_code          2216882