Ligand-Effect in Gold(I)-Catalyzed Rautenstrauch Rearrangement: Regio- and Stereoselective Synthesis of Bicyclo[3.2.1]octa-3,6-dienes through Cyclodimerization of 1-Ethynyl-2-propenyl Esters.
Zhao, Jidong; Yang, Shuang; Xie, Xin; Li, Xiangdong; Liu, Yuanhong; The Journal of organic chemistry 83 (2018) 1287–1297; doi:10.1021/acs.joc.7b02816

data_4033383
_publ_section_title
;
 Ligand-Effect in Gold(I)-Catalyzed Rautenstrauch Rearrangement: Regio-
 and Stereoselective Synthesis of Bicyclo[3.2.1]octa-3,6-dienes through
 Cyclodimerization of 1-Ethynyl-2-propenyl Esters.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1287
_journal_page_last               1297
_journal_paper_doi               10.1021/acs.joc.7b02816
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C36 H28 O4'
_chemical_formula_weight         524.58
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_cell_length_a                   9.7897(12)
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_cell_length_c                   13.5075(17)
_cell_measurement_reflns_used    3364
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      51.835
_cell_measurement_theta_min      5.075
_cell_volume                     1404.4(3)
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_computing_data_reduction        'Bruker SAINT'
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_diffrn_measured_fraction_theta_full 0.998
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       prismatic
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.110
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+0.1815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3729
_reflns_number_total             5225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02816_si_002.cif
_cod_data_source_block           mo_dm17362_0m
_cod_depositor_comments
;
Adding full bibliography for 4033380--4033384.cif.

2020-10-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C18 H14 O2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     262.29
_cod_database_code               4033383
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
_shelx_res_checksum              51512
_shelx_hkl_checksum              83954