Cyclooctadiene-Derived Cage-Divergent Synthesis of Heteroadamantanes and Alternative Polycyclic Systems
Lysenko, Vladyslav; Popov, Ioann O.; Slobodyanyuk, Evgeniy Y.; Rusanov, Eduard; Pashenko, Olexandr Ye.; Volochnyuk, Dmitriy M.; Ryabukhin, Serhiy V.; Organic & Biomolecular Chemistry  (2025) –; doi:10.1039/D6OB00368K

data_7161111
_publ_section_title
;
 Cyclooctadiene-derived cage-divergent synthesis of heteroadamantanes and
 alternative polycyclic systems.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3643
_journal_page_last               3648
_journal_paper_doi               10.1039/d6ob00368k
_journal_volume                  24
_journal_year                    2026
_chemical_formula_moiety         'C8 H10 I2 O2'
_chemical_formula_sum            'C8 H10 I2 O2'
_chemical_formula_weight         391.96
_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-2016/4
_audit_update_record
;
2025-05-28 deposited with the CCDC.	2026-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.643(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6576(4)
_cell_length_b                   7.0320(3)
_cell_length_c                   18.5903(9)
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.40
_cell_volume                     997.77(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8869
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.466
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0250P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1757
_reflns_number_total             1854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ob00368k2.cif
_cod_data_source_block           xr324_a
_cod_depositor_comments
'Adding full bibliography for 7161105--7161112.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7161111
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.293
_shelx_estimated_absorpt_t_max   0.416
_shelx_res_checksum              23746