Synthesis of tri-substituted allyl alcohols via a copper/iron co-catalyzed cascade perfluoroalkylation/rearrangement of aryl propynyl ethers
He, Wei; Yu, Jipan; Wang, Dawei; Ran, Guoxia; Xia, Xiao-Feng; Organic Chemistry Frontiers 6 (2019) 3575–; doi:10.1039/C9QO00848A

data_1555084
_publ_section_title
;
 Synthesis of tri-substituted allyl alcohols via a copper/iron
 co-catalyzed cascade perfluoroalkylation/rearrangement of aryl propynyl
 ethers
;
_journal_issue                   20
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3575
_journal_paper_doi               10.1039/C9QO00848A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C26 H16 F9 N O4'
_chemical_formula_weight         577.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-12-28 deposited with the CCDC.	2019-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.811(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1329(8)
_cell_length_b                   40.065(5)
_cell_length_c                   10.6098(15)
_cell_measurement_temperature    273(2)
_cell_volume                     2531.6(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27962
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_F_000             1168
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1515P)^2^+1.4609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.3040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2244
_reflns_number_total             4816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qo00848a2.cif
_cod_data_source_block           s_c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1555084
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              10621
_shelx_hkl_checksum              80021