Pd-Catalyzed directed CH-(hetero)arylation of cyclic α-amino acids: effects of substituents and the ring size.
Hutskalova, Valeriia; Mykhailiuk, Pavel K.; Organic & biomolecular chemistry 17 (2019) 4342–4349; doi:10.1039/c9ob00393b

data_7156757
_publ_section_title
;
 Pd-Catalyzed directed CH-(hetero)arylation of cyclic \a-amino acids:
 effects of substituents and the ring size.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4342
_journal_page_last               4349
_journal_paper_doi               10.1039/c9ob00393b
_journal_volume                  17
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H28 Cl N3 O3'
_chemical_formula_sum            'C34 H28 Cl N3 O3'
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
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;
2018-06-22 deposited with the CCDC.    2019-03-27 downloaded from the CCDC.
;
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_refine_ls_abs_structure_details
;
 Flack x determined using 1087 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.015
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_refine_ls_number_reflns         5745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1045
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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^)+(0.0284P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3690
_reflns_number_total             5745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ob00393b2.cif
_cod_data_source_block           xr13
_cod_depositor_comments
'Adding full bibliography for 7156757--7156758.cif.'
_cod_database_code               7156757
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.979
_shelx_res_checksum              4016