Regioselective one-pot synthesis of 1,4-disubstituted 1,2,3-triazoles over Ag–Zn-based nanoheterostructured catalysts
Gogoi, Priyanka; Rahman, Monisur; Hazarika, Roktopol; Das, Babulal; Deori, Kalyanjyoti; Sarma, Diganta; New Journal of Chemistry 48 (2024) 16609–16619; doi:10.1039/D4NJ03273J

data_7063427
_publ_section_title
;
 Regioselective one-pot synthesis of 1,4-disubstituted 1,2,3-triazoles
 over Ag--Zn-based nanoheterostructured catalysts
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16609
_journal_page_last               16619
_journal_paper_doi               10.1039/D4NJ03273J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C16 H15 N3 O'
_chemical_formula_weight         265.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-17 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.787(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1513(8)
_cell_length_b                   5.6813(6)
_cell_length_c                   14.7970(15)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.49
_cell_measurement_theta_min      2.50
_cell_volume                     683.75(12)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11528
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        21.398
_diffrn_reflns_theta_max         21.398
_diffrn_reflns_theta_min         1.379
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       'thin needles'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details
;
 Flack x determined using 477 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1539
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.2628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                1275
_reflns_number_total             1539
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03273j2.cif
_cod_data_source_block           P-380_a
_cod_depositor_comments          'Adding full bibliography for 7063427.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7063427
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              19629