Efficient and regioselective synthesis of <i>ortho</i>-diiodinated homobenzylic alcohol derivatives: <i>in silico</i> evaluation as potential anticancer IDO/TDO inhibitors.
Al-Zoubi, Raed M; Al-Jammal, Walid K; Shkoor, Mohanad; Bani-Yaseen, Abdulilah D; Khan, Abbas; Agouni, Abdelali; McDonald, Robert; Organic & biomolecular chemistry 22 (2024) 7395–7410; doi:10.1039/d4ob01076k

data_7160097
_publ_section_title
;
 Efficient and regioselective synthesis of <i>ortho</i>-diiodinated
 homobenzylic alcohol derivatives: <i>in silico</i> evaluation as
 potential anticancer IDO/TDO inhibitors.
;
_journal_issue                   36
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7395
_journal_page_last               7410
_journal_paper_doi               10.1039/d4ob01076k
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C11 H14 I2 O2'
_chemical_formula_sum            'C11 H14 I2 O2'
_chemical_formula_weight         432.02
_chemical_name_systematic
1-(2,6-diiodo-4-methylphenyl)-3-methoxypropan-2-ol
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-21 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    173(2)
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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'Re-crystallisation from solvent: hexanes and dichloromethane'
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+3.2851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0592
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_reflns_number_gt                11132
_reflns_number_total             13041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01076k2.cif
_cod_data_source_block           jus1619
_cod_depositor_comments
'Adding full bibliography for 7160097--7160098.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7160097
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.617
_shelx_res_checksum              4348