Development of an Imine Chaperone for Selective C-H Functionalization of Alcohols via Radical Relay.
Nakafuku, Kohki M.; Twumasi, Raymond K.; Vanitcha, Avassaya; Wappes, Ethan A.; Namitharan, Kayambu; Bekkaye, Mathieu; Nagib, David A.; The Journal of organic chemistry 84 (2019) 13065–13072; doi:10.1021/acs.joc.9b02052

data_4034102
_publ_section_title
;
 Development of an Imine Chaperone for Selective C-H Functionalization of
 Alcohols via Radical Relay.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13065
_journal_page_last               13072
_journal_paper_doi               10.1021/acs.joc.9b02052
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C12 H12 F3 N O3 S'
_chemical_formula_weight         307.29
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_chemical_name_systematic        nagib01
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_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   7.8786(9)
_cell_length_b                   10.9544(13)
_cell_length_c                   29.561(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.68
_cell_volume                     2551.3(5)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_refln_scan_rate          10
_diffrn_refln_scan_width         2.0
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            26531
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         1.378
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.100
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+4.0669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2151
_reflns_number_total             2330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02052_si_002.cif
_cod_data_source_block           nagib01
_cod_database_code               4034102
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              28953
_shelx_hkl_checksum              13973