The copper(ii)-catalyzed and oxidant-promoted regioselective C-2 difluoromethylation of indoles and pyrroles.
Zhang, Dong; Fang, Zheng; Cai, Jinlin; Liu, Chengkou; He, Wei; Duan, Jindian; Qin, Ning; Yang, Zhao; Guo, Kai; Chemical communications (Cambridge, England) 56 (2020) 8119–8122; doi:10.1039/d0cc03345f

data_7127002
_publ_section_title
;
 The copper(ii)-catalyzed and oxidant-promoted regioselective C-2
 difluoromethylation of indoles and pyrroles.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8119
_journal_page_last               8122
_journal_paper_doi               10.1039/d0cc03345f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C15 H11 F2 N3 O2'
_chemical_formula_weight         303.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.54(3)
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_cell_length_b                   9.7180(19)
_cell_length_c                   10.297(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     671.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_number            2667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_min         2.170
_exptl_absorpt_coefficient_mu    0.121
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_exptl_crystal_density_diffrn    1.500
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.300
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2474
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_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0571
_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^)+(0.1000P)^2^+0.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1868
_reflns_number_total             2474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03345f2.cif
_cod_data_source_block           X
_cod_original_cell_volume        671.5(3)
_cod_database_code               7127002
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.988
_shelx_res_checksum              94233
_shelx_hkl_checksum              71666