Pd-Catalyzed de Novo Assembly of Diversely Substituted Indole-Fused Polyheterocycles.
Wang, Qian; Osipyan, Angelina; Konstantinidou, Markella; Butera, Roberto; Mgimpatsang, Kumchok C.; Shishkina, Svitlana V.; Dömling, Alexander; The Journal of organic chemistry 84 (2019) 12148–12156; doi:10.1021/acs.joc.9b01258

data_4034464
_publ_section_title
;
 Pd-Catalyzed de Novo Assembly of Diversely Substituted Indole-Fused
 Polyheterocycles.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12148
_journal_page_last               12156
_journal_paper_doi               10.1021/acs.joc.9b01258
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C21 H20 Cl N3 O2'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_theta_max         29.999
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
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_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0679P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2325
_reflns_number_total             5577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b01258_si_002.cif
_cod_data_source_block           ad19
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4034464
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.918
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              81704