Vinyl Cation-Mediated Intramolecular Hydroarylation of Alkynes Using Pyridinium Reagents
Corcoran, James C.; Guo, Rui; Xia, Yue; Wang, Yiming; Chemical Communications  (2022) –; doi:10.1039/D2CC03794G

data_7130708
_publ_section_title
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 Vinyl Cation-Mediated Intramolecular Hydroarylation of Alkynes Using
 Pyridinium Reagents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03794G
_journal_year                    2022
_chemical_formula_sum            'C23 H24 O3'
_chemical_formula_weight         348.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-06-14 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                62.4089(9)
_cell_angle_beta                 80.6019(9)
_cell_angle_gamma                88.2485(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3486(2)
_cell_length_b                   10.8563(2)
_cell_length_c                   11.6441(2)
_cell_measurement_reflns_used    7868
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      68.154
_cell_measurement_theta_min      4.346
_cell_volume                     921.56(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15722
_diffrn_reflns_theta_full        68.29
_diffrn_reflns_theta_max         68.29
_diffrn_reflns_theta_min         4.35
_diffrn_source                   'Bruker X8 Prospector Ultra IMuS'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.340
_refine_ls_extinction_coef       0.0089(12)
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0737P)^2^+0.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                3010
_reflns_number_total             3290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03794g2.cif
_cod_data_source_block           RuiGuo082020
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130708
_shelx_res_checksum              27698
_shelx_hkl_checksum              11691