Divergent α-functionalization of cyclic amines via ring construction by molecular O2 oxidized dearomatization and ring deconstruction by aromatization-driven C‒C σ-bond cleavage
Hu, Fangzhi; Wang, Liang; Ge, Chunyan; Li, Xinyao; Ding, Zhanshuai; Xu, Lubin; Li, Shuai-Shuai; Green Chemistry 23 (2021) 5535–5541; doi:10.1039/D1GC00941A

data_7243090
_publ_section_title
;
 Divergent \a-functionalization of cyclic amines via ring construction by
 molecular O2 oxidized dearomatization and ring deconstruction by
 aromatization-driven C--C \s-bond cleavage
;
_journal_issue                   15
_journal_name_full               'Green Chemistry'
_journal_page_first              5535
_journal_page_last               5541
_journal_paper_doi               10.1039/D1GC00941A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C21 H25 Cl N2 O'
_chemical_formula_weight         356.88
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
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_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_av_unetI/netI     0.0307
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_diffrn_reflns_limit_k_min       -16
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.77418
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     229
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0497P)^2^+0.3443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2732
_reflns_number_total             3327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1gc00941a2.cif
_cod_data_source_block           exp_11901
_cod_depositor_comments
'Adding full bibliography for 7243088--7243090.cif.'
_cod_original_cell_volume        1854.85(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243090
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              38309