Ru(II)-Catalyzed C-H Activation/Alkylation of 3-Formylbenzofurans with Conjugated Olefins: Product Divergence.
Srinivas, Kolluru; Siddiqui, Shaziyaparveen K.; Mudaliar, Jyothi K.; Ramana, Chepuri V.; The Journal of organic chemistry 84 (2019) 5056–5066; doi:10.1021/acs.joc.8b03267

data_4034342
_publ_section_title
;
 Ru(II)-Catalyzed C-H Activation/Alkylation of 3-Formylbenzofurans with
 Conjugated Olefins: Product Divergence.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5056
_journal_page_last               5066
_journal_paper_doi               10.1021/acs.joc.8b03267
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C19 H15 N O2'
_chemical_formula_sum            'C19 H15 N O2'
_chemical_formula_weight         289.32
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
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_cell_angle_gamma                120
_cell_formula_units_Z            18
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_cell_length_b                   27.2621(7)
_cell_length_c                   10.2163(3)
_cell_measurement_reflns_used    3826
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      1.494
_cell_volume                     6575.7(3)
_computing_cell_refinement       'SHELXTL Suite'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.0'
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_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  microfocus
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
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_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
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_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.310
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_refine_diff_density_min         -0.182
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_refine_ls_extinction_coef       0.00043(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+3.3700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2920
_reflns_number_total             3826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b03267_si_003.cif
_cod_data_source_block           SR_A_A26A
_cod_original_cell_volume        6575.7(4)
_cod_database_code               4034342
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.977
_exptl_absorpt_special_details   multi-scan
_shelx_res_checksum              43060
_shelx_hkl_checksum              12568