Selective [5 + 1] and [5 + 2] Cycloaddition of Ynamides or Propargyl Esters with Benzo[ d]isoxazoles via Gold Catalysis.
Xu, Wei; Zhao, Jidong; Li, Xiangdong; Liu, Yuanhong; The Journal of organic chemistry 83 (2018) 15470–15485; doi:10.1021/acs.joc.8b02935

data_4034744
_publ_section_title
;
 Selective [5 + 1] and [5 + 2] Cycloaddition of Ynamides or Propargyl
 Esters with Benzo[ d]isoxazoles via Gold Catalysis.
;
_journal_issue                   24
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              15470
_journal_page_last               15485
_journal_paper_doi               10.1021/acs.joc.8b02935
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C29 H24 N2 O4 S'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_c                   21.197(4)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      4.749
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_max         25.998
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prismatic
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_exptl_crystal_size_max          0.180
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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_parameters     328
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0510P)^2^+0.7529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             4853
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mo_d8v17468_0m
_cod_original_cell_volume        2483.5(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4034744
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4
_shelx_res_checksum              72639
_shelx_hkl_checksum              19830