Efficient synthesis of biazoles by aerobic oxidative homocoupling of azoles catalyzed by a copper(I)/2-pyridonate catalytic system
Mingwen Zhu; Ken-ichi Fujita; Ryohei Yamaguchi; Chem.Commun. 47 (2011) 12876–; doi:10.1039/c1cc15363c

data_7107100
_publ_section_title
;
 Efficient synthesis of biazoles by aerobic oxidative homocoupling of
 azoles catalyzed by a copper(I)/2-pyridonate catalytic system
;
_journal_name_full               Chem.Commun.
_journal_page_first              12876
_journal_paper_doi               10.1039/c1cc15363c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C16 H14 N4 '
_chemical_formula_sum            'C16 H14 N4'
_chemical_formula_weight         262.31
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.706(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.3969(14)
_cell_length_b                   5.7315(11)
_cell_length_c                   17.007(3)
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.3
_cell_volume                     621.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5718
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             276.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     98
_refine_ls_number_reflns         691
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0043Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                685
_reflns_number_total             1414
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1cc15363c.txt
_cod_data_source_block           '_shu32'
_cod_original_formula_sum        'C16 H14 N4 '
_cod_database_code               7107100