Nickel catalyzed regio- and stereoselective arylation and methylation of allenamides via coupling reactions. An experimental and computational study
Liu, Yang; Cerveri, Alessandro; De Nisi, Assunta; Monari, Magda; Nieto Faza, Olalla; Lopez, Carlos Silva; Bandini, Marco; Organic Chemistry Frontiers 5 (2018) 3231–; doi:10.1039/C8QO00729B

data_1554395
_publ_section_title
;
 Nickel catalyzed regio- and stereoselective arylation and methylation of
 allenamides via coupling reactions. An experimental and computational
 study
;
_journal_issue                   22
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3231
_journal_paper_doi               10.1039/C8QO00729B
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C14 H17 N O'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1nzkw2
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-09 deposited with the CCDC.
2018-10-05 downloaded from the CCDC.
;
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_cell_angle_gamma                90.542(9)
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_cell_measurement_theta_min      2.19
_cell_volume                     1180.6(7)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0853
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_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'
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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^)+(0.1399P)^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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