Facile synthesis of carbamoylated benzimidazo[2,1-<i>a</i>]isoquinolin-6(5<i>H</i>)-ones <i>via</i> radical cascade cyclization under metal-free conditions.
Liu, Qi; Wang, Lei; Liu, Jie; Ruan, Shuchen; Li, Pinhua; Organic & biomolecular chemistry 19 (2021) 3489–3496; doi:10.1039/d1ob00101a

data_7157969
_publ_section_title
;
 Facile synthesis of carbamoylated
 benzimidazo[2,1-<i>a</i>]isoquinolin-6(5<i>H</i>)-ones <i>via</i> radical
 cascade cyclization under metal-free conditions.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3489
_journal_page_last               3496
_journal_paper_doi               10.1039/d1ob00101a
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C25 H21 N3 O2'
_chemical_formula_weight         395.45
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.40
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.260
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_refine_ls_extinction_coef       0.0121(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0584P)^2^+0.3472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2760
_reflns_number_total             3529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00101a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7157969--7157970.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7157969
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              62022