Gold(I)-Catalyzed [2 + 2]-Cycloaddition of Allenenes
Michael R. Luzung; Pablo Mauleón; F. Dean Toste; Journal of the American Chemical Society 129 (2007) 12402–12403; doi:10.1021/ja075412n

data_4110026
_publ_section_title
;
 Gold(I)-Catalyzed [2 + 2]-Cycloaddition of Allenenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12402
_journal_page_last               12403
_journal_paper_doi               10.1021/ja075412n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C17 H22 O4 '
_chemical_formula_sum            'C17 H22 O4'
_chemical_formula_weight         290.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Mon May 14 16:47:12 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90.625(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.841(1)
_cell_length_b                   13.469(3)
_cell_length_c                   20.984(5)
_cell_measurement_reflns_used    1724
_cell_measurement_temperature    138.2
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.5
_cell_volume                     1650.8(6)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9416
_diffrn_measured_fraction_theta_max 0.9416
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7847
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       columnar
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1975
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0023
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0486
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                1975
_reflns_number_total             3194
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja075412nsi20070720_040534.cif
_cod_data_source_block           David_Wang_5:4_fused
_cod_original_cell_volume        1650.7(6)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C17 H22 O4 '
_cod_database_code               4110026