A versatile synthesis of fluorinated uracils in solution and on solid-phase.
Fustero, Santos; Piera, Julio; Sanz-Cervera, Juan F; Catalán, Silvia; Ramírez de Arellano, Carmen; Organic letters 6 (2004) 1417–1420; doi:10.1021/ol049668z

data_1507113
_publ_section_title
;
 A versatile synthesis of fluorinated uracils in solution and on
 solid-phase.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              1417
_journal_page_last               1420
_journal_paper_doi               10.1021/ol049668z
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C15 H16 F2 N2 O2'
_chemical_formula_sum            'C15 H16 F2 N2 O2'
_chemical_formula_weight         294.30
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_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
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_cell_angle_beta                 79.2180(10)
_cell_angle_gamma                84.1640(10)
_cell_formula_units_Z            6
_cell_length_a                   11.2061(2)
_cell_length_b                   11.3867(2)
_cell_length_c                   18.0052(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2151.70(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo(Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.88
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.40
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_refine_diff_density_max         0.699
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_refine_diff_density_rms         0.055
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8759
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2055
_reflns_number_gt                5265
_reflns_number_total             8759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol049668zsi20040225_051627.cif
_cod_data_source_block           jp02
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_cod_database_code               1507113