DABCO-directed EDA-complex mediated regioselective C4-sulfonylation of quinoline <i>N</i>-oxide.
Barik, Dinabandhu; Panigrahi, Pritishree; Manna, Supriya; Chakraborty, Nikita; Phouzder, Anushka; Patel, Bhisma K.; Chemical communications (Cambridge, England) 62 (2026) 3037–3040; doi:10.1039/d5cc06699a

data_7135540
_publ_section_title
;
 DABCO-directed EDA-complex mediated regioselective C4-sulfonylation of
 quinoline <i>N</i>-oxide.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3037
_journal_page_last               3040
_journal_paper_doi               10.1039/d5cc06699a
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'C16 H12 Cl N O2 S'
_chemical_formula_weight         317.78
_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_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-11-19 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.9080(10)
_cell_angle_beta                 99.5550(10)
_cell_angle_gamma                102.9200(10)
_cell_formula_units_Z            4
_cell_length_a                   7.5367(4)
_cell_length_b                   10.6159(5)
_cell_length_c                   19.4914(9)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.18
_cell_volume                     1456.76(12)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      299(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  0.0727
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33101
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.040
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         2.025
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       Needle
_exptl_crystal_F_000             656
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.057
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3556
_reflns_number_total             5129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc06699a2.cif
_cod_data_source_block           DBB_P1_6_Cl_0m_a
_cod_database_code               7135540
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              23289
_shelx_hkl_checksum              69582