Copper-catalyzed (4+3)-cycloaddition of 4-indolylcarbinols with aziridines: stereoselective synthesis of azepinoindoles.
Kar, Subhradeep; Maharana, Prabhat Kumar; Maity, Swagata; Trivedi, Vishal; Punniyamurthy, Tharmalingam; Chemical communications (Cambridge, England) 60 (2024) 12008–12011; doi:10.1039/d4cc03544e

data_7133741
_publ_section_title
;
 Copper-catalyzed (4+3)-cycloaddition of 4-indolylcarbinols with
 aziridines: stereoselective synthesis of azepinoindoles.
;
_journal_issue                   83
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12008
_journal_page_last               12011
_journal_paper_doi               10.1039/d4cc03544e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C31 H27 Br N2 O2 S'
_chemical_formula_sum            'C31 H27 Br N2 O2 S'
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_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-2018/3
_audit_update_record
;
2024-07-08 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26832
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.967
_exptl_absorpt_coefficient_mu    1.650
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_exptl_absorpt_correction_T_min  0.6324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ACETONITRILE'
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_exptl_crystal_size_min          0.22
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_refine_ls_number_reflns         4656
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_refine_ls_restrained_S_all      0.763
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.0493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4039
_reflns_number_total             4656
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03544e2.cif
_cod_data_source_block           SK_TP_0m_a
_cod_depositor_comments
'Adding full bibliography for 7133740--7133741.cif.'
_cod_database_code               7133741
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1173
_shelx_hkl_checksum              15914