Intermolecular C-H Quaternary Alkylation of Aniline Derivatives Induced by Visible-Light Photoredox Catalysis.
Cheng, Jie; Deng, Xia; Wang, Guoqiang; Li, Ying; Cheng, Xu; Li, Guigen; Organic letters 18 (2016) 4538–4541; doi:10.1021/acs.orglett.6b02179

data_1543990
_publ_section_title
;
 Intermolecular C-H Quaternary Alkylation of Aniline Derivatives Induced
 by Visible-Light Photoredox Catalysis.
;
_journal_issue                   18
_journal_name_full               'Organic letters'
_journal_page_first              4538
_journal_page_last               4541
_journal_paper_doi               10.1021/acs.orglett.6b02179
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C19 H22 Br N O2'
_chemical_formula_sum            'C19 H22 Br N O2'
_chemical_formula_weight         376.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
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_cell_length_c                   16.462(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.40
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_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.005
_exptl_absorpt_coefficient_mu    2.332
_exptl_absorpt_correction_type   none
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_exptl_crystal_description       block
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'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           sad2
_cod_depositor_comments          'Adding full bibliography for 1543990.cif.'
_cod_original_cell_volume        3539.8(12)
_cod_database_code               1543990
_shelxl_version_number           2014/6
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C13(H13), C16(H16), C14(H14), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              70874
_shelx_hkl_checksum              7798
_olex2_submission_special_instructions 'No special instructions were received'