Pd(ii)-catalyzed remote regiodivergent ortho- and meta-C–H functionalizations of phenylethylamines
Li, Shangda; Ji, Huafang; Cai, Lei; Li, Gang; Chem. Sci. 6 (2015) 5595–; doi:10.1039/C5SC01737H

data_1520675
_publ_section_title
;
 Pd(ii)-catalyzed remote regiodivergent ortho- and meta-C--H
 functionalizations of phenylethylamines
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5595
_journal_paper_doi               10.1039/C5SC01737H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C16 H14 N2 O'
_chemical_formula_weight         250.29
_chemical_name_systematic        3-imino-2-phenethylisoindolin-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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2015-05-11 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethyl Acetate/Petroleum Ether'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
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_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0510P)^2^+0.2368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2097
_reflns_number_total             2540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01737h2.cif
_cod_data_source_block           Compound-1
_cod_depositor_comments
'Adding full bibliography for 1520675--1520676.cif.'
_cod_database_code               1520675
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3