Photo-promoted cascade cyclization of aryl alkynes: access to thiocyanate/trifluoromethylthio-containing quinolino[2,1-b]quinazolinones
Fan, Jie; Yan, Qinqin; Liu, Huaqing; Li, Lijun; Liu, Zhong-Quan; Li, Zejiang; New Journal of Chemistry 47 (2023) 20713–20717; doi:10.1039/D3NJ04433E

data_7062833
_publ_section_title
;
 Photo-promoted cascade cyclization of aryl alkynes: access to
 thiocyanate/trifluoromethylthio-containing quinolino[2,1-b]quinazolinones
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20713
_journal_page_last               20717
_journal_paper_doi               10.1039/D3NJ04433E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C23 H12 Cl N3 O S'
_chemical_formula_weight         413.87
_space_group_crystal_system      triclinic
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_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
;
2023-09-04 deposited with the CCDC.	2023-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.3900(10)
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_cell_length_a                   8.2573(3)
_cell_length_b                   11.1099(4)
_cell_length_c                   11.4634(4)
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_cell_measurement_temperature    273(2)
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_cell_measurement_theta_min      2.75
_cell_volume                     917.59(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_number            57866
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_min         1.999
_exptl_absorpt_coefficient_mu    0.343
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.460
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_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0725P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             5165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04433e2.cif
_cod_data_source_block           mo_F3_0m
_cod_depositor_comments          'Adding full bibliography for 7062833.cif.'
_cod_database_code               7062833
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              79809