AITF (4-acetamidophenyl triflimide) mediated synthesis of amides, peptides and esters.
Chetankumar, Eti; Bharamawadeyar, Swetha; Srinivasulu, Chinthaginjala; Sureshbabu, Vommina V.; Organic & biomolecular chemistry 21 (2023) 8875–8882; doi:10.1039/d3ob01351k

data_7159612
_publ_section_title
;
 AITF (4-acetamidophenyl triflimide) mediated synthesis of amides,
 peptides and esters.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8875
_journal_page_last               8882
_journal_paper_doi               10.1039/d3ob01351k
_journal_volume                  21
_journal_year                    2023
_chemical_formula_sum            'C10 H8 F6 N2 O5 S2'
_chemical_formula_weight         414.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.235(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5295(13)
_cell_length_b                   21.270(5)
_cell_length_c                   12.923(3)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.49
_cell_volume                     1504.2(6)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1438
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            71041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.491
_exptl_absorpt_coefficient_mu    0.451
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       Neddle
_exptl_crystal_F_000             832
_refine_diff_density_max         2.524
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0031(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1002P)^2^+4.0736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2610
_reflns_number_total             3763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01351k2.cif
_cod_data_source_block           TRY_a
_cod_depositor_comments
'Adding full bibliography for 7159612--7159613.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7159612
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              19150