Enantioselective organocatalyzed one-pot synthesis of <i>N</i>-phenyl thioether-tethered tetrasubstituted dihydropyrrole-3-carbaldehydes.
Pandidurai, Solai; Sekar, Govindasamy; Organic & biomolecular chemistry 22 (2024) 8119–8124; doi:10.1039/d4ob01411a

data_7160141
_publ_section_title
;
 Enantioselective organocatalyzed one-pot synthesis of <i>N</i>-phenyl
 thioether-tethered tetrasubstituted dihydropyrrole-3-carbaldehydes.
;
_journal_issue                   40
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8119
_journal_page_last               8124
_journal_paper_doi               10.1039/d4ob01411a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C31 H24 Br N O2 S'
_chemical_formula_weight         554.48
_space_group_crystal_system      triclinic
_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_block_doi                 10.5517/ccdc.csd.cc2h13g4
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2024-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                80.6827(13)
_cell_angle_beta                 78.5517(12)
_cell_angle_gamma                76.5102(12)
_cell_formula_units_Z            2
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_cell_length_b                   10.7805(3)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.70
_cell_volume                     1295.32(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         24.996
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_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       Block
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_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.3318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3709
_reflns_number_total             4552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ob01411a2.cif
_cod_data_source_block           88
_cod_depositor_comments
'Adding full bibliography for 7160141--7160142.cif.'
_cod_database_code               7160141
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              13914