EtOH-mediated cascade C(sp3)–H alkylation via aromatization-driven [1,6]-hydride transfer: green and divergent synthesis of spirocyclic azepino[4,3,2-cd]indoles
Shen, Yao-Bin; Zhuang, Qian-Hao; Wang, Xiao-Lin; An, Xiao-De; Qiu, Bin; Shi, Tiesheng; Xiao, Jian; Green Chemistry 26 (2024) 11899–11907; doi:10.1039/D4GC04534C

data_7249548
_publ_section_title
;
 EtOH-mediated cascade C(sp3)--H alkylation via aromatization-driven
 [1,6]-hydride transfer: green and divergent synthesis of spirocyclic
 azepino[4,3,2-cd]indoles
;
_journal_issue                   24
_journal_name_full               'Green Chemistry'
_journal_page_first              11899
_journal_page_last               11907
_journal_paper_doi               10.1039/D4GC04534C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C28 H24 N2 O3 S2'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2024-05-01 deposited with the CCDC.	2024-11-05 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.995
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_av_unetI/netI     0.0451
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_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
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_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.220
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_refine_ls_extinction_coef       0.0106(14)
_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)'
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.4155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2778
_reflns_number_total             4234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4gc04534c2.cif
_cod_data_source_block           240423
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249547--7249550.cif.
;
_cod_original_cell_volume        2411.6(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249548
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              68684
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