Copper-Catalyzed Rearrangement of Vinyl Oxiranes
Lindsay A. Batory; Christine E. McInnis; Jon T. Njardarson; Journal of the American Chemical Society 128 (2006) 16054–16055; doi:10.1021/ja067073o

data_4111240
_publ_section_title
;
 Copper-Catalyzed Rearrangement of Vinyl Oxiranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16054
_journal_page_last               16055
_journal_paper_doi               10.1021/ja067073o
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C34 H18 Cu F12 O4'
_chemical_formula_sum            'C51 H27 Cu1.5 F18 O6'
_chemical_formula_weight         1173.04
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.251(2)
_cell_angle_beta                 81.606(2)
_cell_angle_gamma                73.170(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1008(4)
_cell_length_b                   14.5074(5)
_cell_length_c                   16.1862(5)
_cell_measurement_reflns_used    8548
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.93
_cell_measurement_theta_min      2.18
_cell_volume                     2415.18(15)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72539
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.6498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            light
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          2.660
_refine_ls_shift/su_mean         0.106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                12159
_reflns_number_total             14642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja067073osi20061002_074618.cif
_cod_data_source_block           lb3
_cod_original_cell_volume        2415.18(14)
_cod_original_formula_sum        'C51 H27 Cu1.50 F18 O6'
_cod_database_code               4111240