Synthesis of silyl indenes by ruthenium-catalyzed aldehyde- and acylsilane-enabled C-H alkylation/cyclization.
Zhang, Tao; Zhang, Cheng; Lu, Xiunan; Peng, Chengxing; Zhang, Yawei; Zhu, Xiong; Zhong, Guofu; Zhang, Jian; Organic & biomolecular chemistry 22 (2024) 466–471; doi:10.1039/d3ob01699d

data_7159720
_publ_section_title
;
 Synthesis of silyl indenes by ruthenium-catalyzed aldehyde- and
 acylsilane-enabled C-H alkylation/cyclization.
;
_journal_issue                   3
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              466
_journal_page_last               471
_journal_paper_doi               10.1039/d3ob01699d
_journal_volume                  22
_journal_year                    2024
_chemical_formula_sum            'C13 H16 O Si'
_chemical_formula_weight         216.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2gqdvg
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-29 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6562(3)
_cell_length_b                   7.0369(2)
_cell_length_c                   9.8957(3)
_cell_measurement_temperature    170(2)
_cell_volume                     597.20(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11768
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         2.375
_exptl_absorpt_coefficient_mu    0.168
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0510P)^2^+0.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1332
_reflns_number_total             1422
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ob01699d2.cif
_cod_data_source_block           mo_210617_lxn_3_0m
_cod_depositor_comments          'Adding full bibliography for 7159720.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7159720
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              77194