Gold-catalyzed formal [4π + 2π]-cycloadditions of propiolate derivatives with unactivated nitriles
Karad, Somnath Narayan; Chung, Wei-Kang; Liu, Rai-Shung; Chem. Sci. 6 (2015) 5964–; doi:10.1039/C5SC01950H

data_1529212
_publ_section_title
;
 Gold-catalyzed formal [4\p + 2\p]-cycloadditions of propiolate
 derivatives with unactivated nitriles
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5964
_journal_paper_doi               10.1039/C5SC01950H
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C16 H12 O3'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-29 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.598(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_computing_publication_material  SHELXTL
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_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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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_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3426
_refine_ls_wR_factor_ref         0.3920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1579
_reflns_number_total             2531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01950h2.cif
_cod_data_source_block           141246_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529211--1529213.cif.
;
_cod_database_code               1529212
_audit_block_doi                 10.5517/cc14nmm1
_shelxl_version_number           2014/6
_shelx_res_checksum              56587
_shelx_hkl_checksum              28771