Brønsted Acid Cocatalysis in Copper(I)-Photocatalyzed α-Amino C–H Bond Functionalization
Nicholls, Thomas P.; Constable, Grace E.; Robertson, Johnathon C.; Gardiner, Michael G.; Bissember, Alex C.; ACS Catalysis 6 (2016) 451–; doi:10.1021/acscatal.5b02014

data_4513746
_publ_section_title
;
 Br\/onsted Acid Cocatalysis in Copper(I)-Photocatalyzed \a-Amino C--H
 Bond Functionalization
;
_journal_issue                   1
_journal_name_full               'ACS Catalysis'
_journal_page_first              451
_journal_paper_doi               10.1021/acscatal.5b02014
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C20 H18 N2 O2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   6.9000(5)
_cell_length_c                   11.373(2)
_cell_measurement_temperature    100(2)
_cell_volume                     784.75(16)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         30.101
_diffrn_reflns_theta_min         1.976
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.331
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_refine_ls_abs_structure_details
;
 Flack x determined using 1451 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.1(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4274
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0905
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_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^)+(0.1472P)^2^+0.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                3590
_reflns_number_total             4274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b02014_si_005.cif
_cod_data_source_block
C:\Users\mgg\DOCUME~1\ASDATA~1\AS73AP~1\73AB106b\73AB106b
_cod_depositor_comments
'Adding full bibliography for 4513736--4513746.cif.'
_cod_original_cell_volume        784.75(18)
_cod_database_code               4513746
_shelx_estimated_absorpt_t_min   0.998
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2014-3
_shelx_res_checksum              55908
_shelx_hkl_checksum              37365