Catalyst-controlled divergent transformations of <i>N</i>-sulfonyl-1,2,3-triazoles into isoquinolin-3-ones and 2-aminoindanones.
Lee, Kyu Ree; Jung, Da Jung; Ahn, Subin; Kim, Ji Won; Lee, Sang-Gi; Organic & biomolecular chemistry 19 (2021) 5093–5097; doi:10.1039/d1ob00708d

data_7158083
_publ_section_title
;
 Catalyst-controlled divergent transformations of
 <i>N</i>-sulfonyl-1,2,3-triazoles into isoquinolin-3-ones and
 2-aminoindanones.
;
_journal_issue                   23
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5093
_journal_page_last               5097
_journal_paper_doi               10.1039/d1ob00708d
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C18 H17 N O3 S'
_chemical_formula_weight         327.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21546l
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-11-28 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                64.5184(10)
_cell_angle_beta                 74.1018(11)
_cell_angle_gamma                69.7646(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4401(2)
_cell_length_b                   9.7860(2)
_cell_length_c                   10.7338(2)
_cell_measurement_reflns_used    8642
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.7565
_cell_measurement_theta_min      2.5398
_cell_volume                     830.67(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.535
_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0569P)^2^+0.2196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3102
_reflns_number_total             4207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00708d2.cif
_cod_data_source_block           ye783P-1
_cod_depositor_comments
'Adding full bibliography for 7158083--7158084.cif.'
_cod_database_code               7158083
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2013-4
_shelx_res_checksum              80018