Trapping of Transient Zwitterionic Intermediates by N-Acylpyridinium Salts: A Palladium-Catalyzed Diastereoselective Three-Component Reaction.
Zhang, Dan; Kang, Zhenghui; Hu, Wenhao; The Journal of organic chemistry 82 (2017) 5952–5958; doi:10.1021/acs.joc.7b00560

data_4032552
_publ_section_title
;
 Trapping of Transient Zwitterionic Intermediates by N-Acylpyridinium
 Salts: A Palladium-Catalyzed Diastereoselective Three-Component Reaction.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5952
_journal_page_last               5958
_journal_paper_doi               10.1021/acs.joc.7b00560
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C19 H17 N3 O3'
_chemical_formula_weight         335.36
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.2300(10)
_cell_angle_beta                 106.6150(10)
_cell_angle_gamma                114.1270(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4064(4)
_cell_length_b                   9.1017(4)
_cell_length_c                   12.6039(6)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.49
_cell_volume                     829.88(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.093
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_exptl_absorpt_correction_T_min  0.9709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.32
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1909P)^2^+0.1412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2555
_reflns_number_gt                2362
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo7b00560_si_002.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        829.87(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4032552