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_4134238
_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            'C18 H17 N'
_chemical_formula_weight         247.32
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   31.023(7)
_cell_length_b                   31.023(7)
_cell_length_c                   7.2503(14)
_cell_measurement_temperature    296(2)
_cell_volume                     6043(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12700
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.279
_diffrn_reflns_theta_max         23.279
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0034(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0524
_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^+0.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1443
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1351
_reflns_number_total             1923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13599_si_004.cif
_cod_data_source_block           cdwtd30_0m_a
_cod_original_cell_volume        6043(3)
_cod_database_code               4134238
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              57956
_shelx_hkl_checksum              11836