Green catalytic synthesis of symmetric and non-symmetric β-hydroxy-1,2,3-triazoles by using epichlorohydrin in the presence of Cu(ii) coordination compounds containing oxazole ligands
Ajormal, Fatemeh; Bikas, Rahman; Noshiranzadeh, Nader; Kozakiewicz-Piekarz, Anna; Lis, Tadeusz; New Journal of Chemistry 46 (2022) 19468–19481; doi:10.1039/D2NJ03826A

data_7061896
_publ_section_title
;
 Green catalytic synthesis of symmetric and non-symmetric
 \b-hydroxy-1,2,3-triazoles by using epichlorohydrin in the presence of
 Cu(ii) coordination compounds containing oxazole ligands
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19468
_journal_page_last               19481
_journal_paper_doi               10.1039/D2NJ03826A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C11 H12 Cl N3 O'
_chemical_formula_sum            'C11 H12 Cl N3 O'
_chemical_formula_weight         237.69
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_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
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_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         80.315
_diffrn_reflns_theta_min         3.144
_diffrn_source                   'micro-focus sealed X-ray tube'
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'CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.013
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0062(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.1090
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2916
_refine_ls_wR_factor_ref         0.3453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1318
_reflns_number_total             2430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03826a2.cif
_cod_data_source_block           ftcat48b_a
_cod_depositor_comments
'Adding full bibliography for 7061893--7061898.cif.'
_cod_database_code               7061896
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.964
_shelx_res_checksum              87168