Copper-catalyzed oxidation of azolines to azoles.
Dawsey, Anna C.; Li, Vincent; Hamilton, Kimberly C.; Wang, Jianmei; Williams, Travis J.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7994–8002; doi:10.1039/c2dt00025c

data_7019192
_publ_section_title
;
 Copper-catalyzed oxidation of azolines to azoles.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7994
_journal_page_last               8002
_journal_paper_doi               10.1039/c2dt00025c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C24 H22 Cu N2 O3, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H22 Cu F6 N2 O9 S2'
_chemical_formula_weight         748.13
_chemical_name_common            CuOTf
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.5620(12)
_cell_length_b                   26.689(4)
_cell_length_c                   26.774(4)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    148.(2)
_cell_measurement_theta_max      22.1961
_cell_measurement_theta_min      2.7456
_cell_volume                     6118.2(16)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_publication_material  'Bruker SHELXT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      148.(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36207
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.52
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7239
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+4.3205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                3996
_reflns_number_total             7239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt00025c.txt
_cod_data_source_block           I
_cod_original_cell_volume        6118.2(15)
_cod_database_code               7019192