Facile synthesis of fluorescent active triazapentalenes through gold-catalyzed triazole-alkyne cyclization
Rong Cai; Dawei Wang; Yunfeng Chen; Wuming Yan; Natalie R. Geise; Sripadh Sharma; Huiyuan Li; Jeffrey L. Petersen; Minyong Li; Xiaodong Shi; Chem.Commun. 50 (2014) 7303–; doi:10.1039/C4CC03175J

data_7114630
_publ_section_title
;
 Facile synthesis of fluorescent active triazapentalenes through
 gold-catalyzed triazole-alkyne cyclization
;
_journal_name_full               Chem.Commun.
_journal_page_first              7303
_journal_paper_doi               10.1039/C4CC03175J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C40.5 H48 Au Cl F3 N5 O3 S'
_chemical_formula_weight         974.32
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.685(1)
_cell_angle_beta                 89.654(1)
_cell_angle_gamma                71.448(1)
_cell_formula_units_Z            4
_cell_length_a                   11.9536(7)
_cell_length_b                   17.4706(11)
_cell_length_c                   23.2795(15)
_cell_measurement_reflns_used    8469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.38
_cell_volume                     4511.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31619
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.419
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         19936
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                14289
_reflns_number_total             19936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc03175j2.cif
_cod_data_source_block           xs36ccd
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40.50 H48 Au Cl F3 N5 O3 S'
_cod_database_code               7114630