TFAA mediated one-pot synthesis of chiral <i>N</i>-protected amino acid-derived 1,2,4-oxadiazoles and their antibacterial studies.
Saravanakumar, Srinivasan Pon; Nagasundaram, Nagarajan; DhineshKumar, Jayaraman; Rajalakshmi, Periyaswamy; Lalitha, Appaswami; Organic & biomolecular chemistry 23 (2025) 360–368; doi:10.1039/d4ob01509f

data_7160238
_publ_section_title
;
 TFAA mediated one-pot synthesis of chiral <i>N</i>-protected amino
 acid-derived 1,2,4-oxadiazoles and their antibacterial studies.
;
_journal_issue                   2
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              360
_journal_page_last               368
_journal_paper_doi               10.1039/d4ob01509f
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C12 H8 F5 N3 O2'
_chemical_formula_sum            'C12 H8 F5 N3 O2'
_chemical_formula_weight         321.21
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2l0vxd
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_audit_update_record
;
2024-09-14 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.903(2)
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_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
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_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_source         'micro-focus sealed tube'
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_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_l_min       -20
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_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1292P)^2^+0.4810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2022
_reflns_number_total             2434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01509f2.cif
_cod_data_source_block           SP302F
_cod_depositor_comments          'Adding full bibliography for 7160238.cif.'
_cod_original_cell_volume        644.93(4)
_cod_database_code               7160238
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.677
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              26852