Oxidation of Non-Activated Anilines to Generate N-Aryl Nitrenoids.
Deng, Tianning; Mazumdar, Wrickban; Ford, Russell; Jana, Navendu; Izar, Ragda; Wink, Donald J.; Driver, Tom G.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b13599

data_4134237
_publ_section_title
;
 Oxidation of Non-Activated Anilines to Generate N-Aryl Nitrenoids.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13599
_journal_year                    2020
_chemical_formula_sum            'C21 H22 Cl F3 N O2'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                101.790(6)
_cell_angle_beta                 108.779(6)
_cell_angle_gamma                110.077(5)
_cell_formula_units_Z            2
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_cell_length_b                   10.445(3)
_cell_length_c                   12.247(3)
_cell_measurement_temperature    296(2)
_cell_volume                     995.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0803
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
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_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.970
_diffrn_reflns_theta_max         23.970
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    0.236
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.460
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0715
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             3067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13599_si_003.cif
_cod_data_source_block           cdwtd28_0m_a
_cod_database_code               4134237
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              55072
_shelx_hkl_checksum              59408