Trifluoromethylation of Alkenyl Bromides and Iodides (Including 5-Iodouracils) with (CF~3~)~2~Hg and Cu ("Trifluoromethylcopper")
Ireneusz Nowak; Morris J. Robins; Journal of Organic Chemistry 72 (2007) 2678–2681; doi:10.1021/jo062544a

data_4022818
_publ_section_title
;
 Trifluoromethylation of Alkenyl Bromides and
 Iodides (Including 5-Iodouracils) with (CF~3~)~2~Hg
 and Cu ("Trifluoromethylcopper")
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2678
_journal_page_last               2681
_journal_paper_doi               10.1021/jo062544a
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C13 H13 Br O2'
_chemical_formula_weight         281.14
_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                   8.1872(14)
_cell_length_b                   15.038(3)
_cell_length_c                   20.491(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2522.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29197
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    3.242
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0205P)^2^+2.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2148
_reflns_number_total             3018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo062544asi20061212_023428.cif
_cod_data_source_block           mr3_100606_0m
_cod_database_code               4022818