Copper/B2pin2-catalyzed C-H difluoroacetylation-cycloamidation of anilines leading to the formation of 3,3-difluoro-2-oxindoles.
Ke, Miaolin; Song, Qiuling; Chemical communications (Cambridge, England) 53 (2017) 2222–2225; doi:10.1039/c6cc09643c

data_7119248
_publ_section_title
;
 Copper/B2pin2-catalyzed C-H difluoroacetylation-cycloamidation of
 anilines leading to the formation of 3,3-difluoro-2-oxindoles.
;
_journal_issue                   14
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2222
_journal_page_last               2225
_journal_paper_doi               10.1039/c6cc09643c
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C16 H13 F2 N O2'
_chemical_formula_weight         289.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-10-01 deposited with the CCDC.
2016-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.454(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1928(12)
_cell_length_b                   8.0344(6)
_cell_length_c                   14.1806(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1351.0(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.839
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.254
_diffrn_reflns_theta_min         2.954
_exptl_absorpt_coefficient_mu    0.051
_exptl_crystal_density_diffrn    0.457
_exptl_crystal_F_000             186
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1979
_reflns_number_total             3086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc09643c2.cif
_cod_data_source_block           exp_1470
_cod_depositor_comments
;
Adding full bibliography for 7119248--7119250.cif.

2018-01-31
Z value and formula changed from absurd original values
                 miguel
;
_cod_original_formula_sum        'C H F N O'
_cod_original_formula_units_Z    6
_cod_original_formula_weight     62.03
_cod_database_code               7119248
_shelxl_version_number           2014-1
_shelx_res_checksum              77083