Remote Difunctionalization of 2H-Indazoles Using Koser’s Reagents
Hajra, Alakananda; Bhattacharjee, Suvam; Laru, Sudip; Chemical Communications  (2022) –; doi:10.1039/D1CC06129A

data_7129388
_publ_section_title
;
 Remote Difunctionalization of 2H-Indazoles Using Koser&#x2019;s Reagents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06129A
_journal_year                    2022
_chemical_formula_moiety         'C23 H19 I N2 O5 S'
_chemical_formula_sum            'C23 H19 I N2 O5 S'
_chemical_formula_weight         562.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-10-04 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5871(6)
_cell_length_b                   22.0393(15)
_cell_length_c                   11.5720(7)
_cell_measurement_reflns_used    5717
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      2.546
_cell_volume                     2189.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20347
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.546
_exptl_absorpt_coefficient_mu    1.596
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120.0
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+2.4664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3450
_reflns_number_total             3853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc06129a2.cif
_cod_data_source_block           TEST789_a
_cod_original_cell_volume        2190.0(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129388
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              38480