Exploration of Ring Rearrangement Metathesis Reaction: A General and Flexible Approach for the Rapid Construction [5,n]-Fused Bicyclic Systems en Route to Linear Triquinanes.
Acharyya, Ranjan Kumar; Rej, Rohan Kalyan; Nanda, Samik; The Journal of organic chemistry 83 (2018) 2087–2103; doi:10.1021/acs.joc.7b03021

data_4033447
_publ_section_title
;
 Exploration of Ring Rearrangement Metathesis Reaction: A General and
 Flexible Approach for the Rapid Construction [5,n]-Fused Bicyclic Systems
 en Route to Linear Triquinanes.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              2087
_journal_page_last               2103
_journal_paper_doi               10.1021/acs.joc.7b03021
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         'C28 H34 O2 Si'
_chemical_formula_sum            'C28 H34 O2 Si'
_chemical_formula_weight         430.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.504(5)
_cell_angle_beta                 96.367(5)
_cell_angle_gamma                103.575(5)
_cell_formula_units_Z            2
_cell_length_a                   9.831(5)
_cell_length_b                   9.914(5)
_cell_length_c                   13.521(5)
_cell_measurement_reflns_used    10127
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.82
_cell_volume                     1256.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 venture bruker apex III'
_diffrn_measurement_method       '\ w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.9775
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.4156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                3588
_reflns_number_total             4418
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo7b03021_si_002.cif
_cod_data_source_block           mo_snrka411_0m
_cod_depositor_comments
'Adding full bibliography for 4033447--4033448.cif.'
_cod_database_code               4033447