Structurally divergent enantioselective synthesis of benzofuran fused azocine derivatives and spiro-cyclopentanone benzofurans enabled by sequential catalysis.
Khuntia, Rupkumar; Mahapatra, Sanat Kumar; Roy, Lisa; Chandra Pan, Subhas; Chemical science 14 (2023) 10768–10776; doi:10.1039/d3sc03239f

data_1569832
_publ_section_title
;
 Structurally divergent enantioselective synthesis of benzofuran fused
 azocine derivatives and spiro-cyclopentanone benzofurans enabled by
 sequential catalysis.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              10768
_journal_page_last               10776
_journal_paper_doi               10.1039/d3sc03239f
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ss
_chemical_formula_sum            'C38 H28 Br N O4 S'
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_space_group_crystal_system      monoclinic
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_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-01-09 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.877(3)
_cell_angle_gamma                90
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_cell_length_b                   17.2619(11)
_cell_length_c                   10.4540(8)
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.28
_cell_volume                     1597.2(2)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    1.394
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_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       Block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.32
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_refine_diff_density_min         -0.267
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_refine_ls_abs_structure_details
;
 Flack x determined using 1928 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5612
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0200P)^2^+0.2434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4710
_reflns_number_total             5612
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           RKTR38DBU_SCP_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1569832--1569833.cif.'
_cod_original_sg_symbol_H-M      'P 21'
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_shelx_res_checksum              74040
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