Azide-acetonitrile “click” reaction triggered by Cs2CO3: the atom-economic, high-yielding synthesis of 5-amino-1,2,3-triazoles
Dhevalapally, Ramachary Buchi; Patoju, Murali Krishna; Peesapati, Sruthi; RSC Adv.  (2015) –; doi:10.1039/C5RA12308A

data_7221545
_publ_section_title
;
 Azide-acetonitrile &#x201C;click&#x201D; reaction triggered by Cs2CO3:
 the atom-economic, high-yielding synthesis of 5-amino-1,2,3-triazoles
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12308A
_journal_year                    2015
_chemical_formula_sum            'C17 H16 N4 O2'
_chemical_formula_weight         308.34
_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
_audit_update_record
;
2015-01-04 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                75.599(14)
_cell_angle_beta                 84.866(13)
_cell_angle_gamma                82.605(13)
_cell_formula_units_Z            4
_cell_length_a                   7.6966(11)
_cell_length_b                   11.8544(18)
_cell_length_c                   17.340(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1516.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.2605
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11192
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_colour            lightyellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.2733
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0130P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                1629
_reflns_number_total             5356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra12308a3.cif
_cod_data_source_block           an
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7221545