One-step synthesis of indolizino[3,4,5-<i>ab</i>]isoindoles by manganese(I)-catalyzed C-H activation: structural studies and photophysical properties.
Cembellín, Sara; Maisuls, Iván; Daniliuc, Constantin G.; Osthues, Helena; Doltsinis, Nikos L.; Strassert, Cristian A.; Glorius, Frank; Organic & biomolecular chemistry 20 (2022) 796–800; doi:10.1039/d1ob02246f

data_7158457
_publ_section_title
;
 One-step synthesis of indolizino[3,4,5-<i>ab</i>]isoindoles by
 manganese(I)-catalyzed C-H activation: structural studies and
 photophysical properties.
;
_journal_issue                   4
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              796
_journal_page_last               800
_journal_paper_doi               10.1039/d1ob02246f
_journal_volume                  20
_journal_year                    2022
_chemical_formula_sum            'C20 H20 Cl N Si'
_chemical_formula_weight         337.91
_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_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2020-09-15 deposited with the CCDC.	2021-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                77.560(4)
_cell_angle_beta                 75.781(3)
_cell_angle_gamma                68.597(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4528(3)
_cell_length_b                   10.0726(4)
_cell_length_c                   11.6966(6)
_cell_measurement_reflns_used    3492
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     890.01(7)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection
;
Collect (Nonius B.V., 1998)
;
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10193
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.23
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3548
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0540P)^2^+0.7452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                3020
_reflns_number_total             3548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob02246f3.cif
_cod_data_source_block           glo9468
_cod_depositor_comments          'Adding full bibliography for 7158457.cif.'
_cod_database_code               7158457
_shelx_res_checksum              59265