Gold self-relay catalysis enabling annulative oxygenation of propargylic alcohols with O-nucleophiles.
Hao, Meng-Ying; Zhang, Yin; Lin, Na; Fu, Rong; Ji, Xiao-Shuang; Jiang, Bo; Tu, Shu-Jiang; Hao, Wen-Juan; Chemical communications (Cambridge, England) 59 (2023) 4032–4035; doi:10.1039/d3cc00089c

data_7131394
_publ_section_title
;
 Gold self-relay catalysis enabling annulative oxygenation of propargylic
 alcohols with O-nucleophiles.
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4032
_journal_page_last               4035
_journal_paper_doi               10.1039/d3cc00089c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C17 H13 Cl O3'
_chemical_formula_weight         300.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-01-06 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.430(4)
_cell_length_b                   7.357(3)
_cell_length_c                   19.066(7)
_cell_measurement_reflns_used    4608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.83
_cell_volume                     1461.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
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_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0431
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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^)+(0.0834P)^2^+0.3792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                2243
_reflns_number_total             2575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3cc00089c2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7131394.cif.
;
_cod_original_cell_volume        1461.7(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7131394