Electrochemical selective incorporation of SO2 to synthesize fused-ring framework compounds
Lei, Zhi-Long; Tan, Dan; Qin, Jin-Tao; Meng, Xiu-Jin; Cui, Fei-Hu; Tang, Hai-Tao; Pan, Ying-Ming; Green Chemistry 27 (2025) 6825–6830; doi:10.1039/D5GC01138H

data_7250420
_publ_section_title
;
 Electrochemical selective incorporation of SO2 to synthesize fused-ring
 framework compounds
;
_journal_issue                   23
_journal_name_full               'Green Chemistry'
_journal_page_first              6825
_journal_page_last               6830
_journal_paper_doi               10.1039/D5GC01138H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H14 N2 O2 S'
_chemical_formula_sum            'C12 H14 N2 O2 S'
_chemical_formula_weight         250.31
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-12-19
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Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-19 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                83.619(4)
_cell_angle_beta                 80.454(5)
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_cell_measurement_theta_max      76.6830
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.74(10)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.914
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_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5277
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.983
_diffrn_reflns_theta_min         4.798
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.936
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1769P)^2^+0.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1903
_reflns_number_total             2201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc01138h2.cif
_cod_data_source_block           240408-pym-lzl-1
_cod_depositor_comments
'Adding full bibliography for 7250420--7250421.cif.'
_cod_database_code               7250420
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.773
_shelx_estimated_absorpt_t_min   0.613
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00F(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C00C(H00D), C00D(H00E), C00E(H00F)
2.d Idealised Me refined as rotating group:
 C00G(H00I,H00J,H00K), C00H(H00L,H00M,H00N)
;
_shelx_res_checksum              70735
_shelx_hkl_checksum              47277
_olex2_submission_special_instructions 'No special instructions were received'