Diastereoselective construction of complex spiroheterocycles via γ-C(sp3)–H functionalization of 1,1-disubstituted cyclohexanes with diverse bifunctional reagents
Mutra, Mohana Reddy; Chandana, T. L.; Chen, Hsing-Yin; Wang, Yun-Jou; Wang, Jeh-Jeng; Green Chemistry 28 (2026) 5753–5766; doi:10.1039/D5GC06338H

data_7251773
_publ_section_title
;
 Diastereoselective construction of complex spiroheterocycles via
 \g-C(sp3)--H functionalization of 1,1-disubstituted cyclohexanes with
 diverse bifunctional reagents
;
_journal_issue                   13
_journal_name_full               'Green Chemistry'
_journal_page_first              5753
_journal_page_last               5766
_journal_paper_doi               10.1039/D5GC06338H
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C31 H34 I N O4 S2'
_chemical_formula_sum            'C31 H34 I N O4 S2'
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_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-2014/7
_audit_update_record
;
2025-05-28 deposited with the CCDC.	2026-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.565(2)
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_cell_volume                     1473.00(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_number            27123
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.768
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0378
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+0.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4153
_reflns_number_total             5199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5gc06338h2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7251770--7251775.cif.'
_cod_database_code               7251773
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              29767