(Diacetoxy)iodobenzene-Mediated Regioselective Imidation of Imidazoheterocycles with <i>N</i>-Fluorobenzenesulfonimide.
Singsardar, Mukta; Mondal, Susmita; Sarkar, Rajib; Hajra, Alakananda; ACS omega 3 (2018) 12505–12512; doi:10.1021/acsomega.8b02088

data_4515873
_publ_section_title
;
 (Diacetoxy)iodobenzene-Mediated Regioselective Imidation of
 Imidazoheterocycles with <i>N</i>-Fluorobenzenesulfonimide.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              12505
_journal_page_last               12512
_journal_paper_doi               10.1021/acsomega.8b02088
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'C23 H17 N3 O4 S3'
_chemical_formula_sum            'C23 H17 N3 O4 S3'
_chemical_formula_weight         495.58
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.59(3)
_cell_length_b                   19.81(5)
_cell_length_c                   18.88(4)
_cell_measurement_reflns_used    91407
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.166
_cell_measurement_theta_min      2.111
_cell_volume                     4672(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1648
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            91407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.166
_diffrn_reflns_theta_min         2.111
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.353
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.732
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.803
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.803
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.3337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6611
_reflns_number_total             10382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02088_si_001.cif
_cod_data_source_block           vbchem291C_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515873
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79196
_shelx_hkl_checksum              55459