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_1529213
_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_absolute_configuration rm
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-04-30 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   9.6309(10)
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.0474
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_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5336
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         2.151
_exptl_absorpt_coefficient_mu    0.089
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabullar
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(17)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0667P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2577
_reflns_number_total             2853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc01950h2.cif
_cod_data_source_block           150135LT_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.
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_cod_database_code               1529213
_shelxl_version_number           2014/6
_shelx_res_checksum              86699
_shelx_hkl_checksum              63898