ZrO2 -supported Cu (ll) - β-cyclodextrin complex: Construction of 2, 4, 5-trisubstituted -1, 2, 3-triazoles via Azide-chalcone oxidative Cycloaddition and Post-Triazole Alkylation
Girish, Yarabally R.; Sharath kumar, Kothanahally S; Muddegowda, Umashankar; Lokanath, Neartur Krishnappagowda; Rangappa, Kanchugarakoppal S.; shashikanth, seena; RSC Adv.  (2014) –; doi:10.1039/C4RA09970B

data_7218553
_publ_section_title
;
 ZrO2 -supported Cu (ll) - \b-cyclodextrin complex: Construction of 2, 4,
 5-trisubstituted -1, 2, 3-triazoles via Azide-chalcone oxidative
 Cycloaddition and Post-Triazole Alkylation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09970B
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H15 N3 O3 S'
_chemical_formula_sum            'C16 H15 N3 O3 S2'
_chemical_formula_weight         329.38
_chemical_name_systematic        ?
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   7.5729(13)
_cell_length_b                   9.0487(16)
_cell_length_c                   22.692(4)
_cell_measurement_temperature    293
_cell_volume                     1555.0(5)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2511
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.61
_diffrn_reflns_theta_max         64.61
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             688
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.86(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.352
_refine_ls_shift/su_mean         0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2649
_reflns_number_gt                1987
_reflns_number_total             2041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ra09970b2.cif
_cod_data_source_block           tr2
_cod_database_code               7218553