γ-Selective Allylation of (E)-Alkenylzinc Iodides Prepared by Reductive Coupling of Arylacetylenes with Alkyl Iodides.
Zhurkin, Fedor E.; Hu, Xile; The Journal of organic chemistry 81 (2016) 5795–5802; doi:10.1021/acs.joc.6b01306

data_4032000
_publ_section_title
;
 \g-Selective Allylation of (E)-Alkenylzinc Iodides Prepared by Reductive
 Coupling of Arylacetylenes with Alkyl Iodides.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5795
_journal_page_last               5802
_journal_paper_doi               10.1021/acs.joc.6b01306
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C26 H29 N O4'
_chemical_formula_sum            'C26 H29 N O4'
_chemical_formula_weight         419.50
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-19 # Formatted by publCIF

;
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_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_min       -23
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_exptl_absorpt_correction_T_min  0.80593
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
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_refine_ls_number_reflns         11050
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0603
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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^)+(0.0627P)^2^+1.8982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                7177
_reflns_number_total             11050
_reflns_threshold_expression     >2sigma(I)
_publcif_datablock.id            {49f5848a-f14a-4a77-93d1-f9a5baf19905}
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_cod_data_source_block           fz474-2
_cod_original_cell_volume        4468.6(5)
_cod_original_sg_symbol_Hall     ' -P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4032000