An [(IPr)AuCl]-catalyzed formal [4+2] process of N-Ar N,O-acetals with arylacetylenes for the construction of pyrrolo[1,2-a]quinolines
Li, Xin; Liu, Nai-Xuan; Sun, Jian-Ting; Nie, Xiao-Di; Si, Chang-Mei; Wei, Bang-Guo; Chemical Communications 61 (2025) 8411–8414; doi:10.1039/D5CC01581B

data_7134503
_publ_section_title
;
 An [(IPr)AuCl]-catalyzed formal [4+2] process of N-Ar N,O-acetals with
 arylacetylenes for the construction of pyrrolo[1,2-a]quinolines
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_page_first              8411
_journal_page_last               8414
_journal_paper_doi               10.1039/D5CC01581B
_journal_volume                  61
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H29 N O2 Si'
_chemical_formula_weight         391.57
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2022-02-23 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5493(2)
_cell_length_b                   10.4222(4)
_cell_length_c                   33.5349(11)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      126.108
_cell_measurement_theta_min      7.909
_cell_volume                     2289.03(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11754
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.494
_diffrn_reflns_theta_min         4.442
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
; 
 Flack x determined using 1048 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1155P)^2^+0.3486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                3130
_reflns_number_total             4080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01581b2.cif
_cod_data_source_block           cu_d8v21322_0m
_cod_depositor_comments
'Adding full bibliography for 7134503--7134504.cif.'
_cod_database_code               7134503
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2013-4
_shelx_res_checksum              88990
_shelx_hkl_checksum              48045