Nickel-Catalyzed Intermolecular Carbobromination of Alkynes
Takahashi, Toshifumi; Kurahashi, Takuya; Matsubara, Seijiro; ACS Catalysis 10 (2020) 3773–3777; doi:10.1021/acscatal.0c00980

data_4517476
_publ_section_title
;
 Nickel-Catalyzed Intermolecular Carbobromination of Alkynes
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              3773
_journal_page_last               3777
_journal_paper_doi               10.1021/acscatal.0c00980
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C23 H33 Br O'
_chemical_formula_sum            'C23 H33 Br O'
_chemical_formula_weight         405.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.264(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.7036(16)
_cell_length_b                   13.5822(14)
_cell_length_c                   9.9735(10)
_cell_measurement_reflns_used    14092
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      3.00
_cell_volume                     2110.2(4)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r15'
_computing_data_collection       'CrystalClear-SM Auto 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r15'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 6.827
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17707
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0471P)^2^+1.6357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                3253
_reflns_number_total             4778
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs0c00980_si_002.cif
_cod_data_source_block           2019_05_28_1_A
_cod_depositor_comments
;Adding full bibliography for 4517476--4517477.cif.

 Adding full bibliography for 4517476--4517477.cif.
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_cod_database_code               4517476