Facile Ruthenium(IV)-Catalyzed Single and Double Allylation of Indole Compounds using Alcohols as Substrates: Aspects of Ruthenium(IV) Allyl Chemistry
Gruber, Stefan; Zaitsev, Alexey B.; Wörle, Michael; Pregosin, Paul S.; Veiros, Luis F.; Organometallics 27 (2008) 3796–; doi:10.1021/om800295z

data_4071658
_publ_section_title
;
 Facile Ruthenium(IV)-Catalyzed Single and Double Allylation of Indole
 Compounds using Alcohols as Substrates: Aspects of Ruthenium(IV) Allyl
 Chemistry
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3796
_journal_paper_doi               10.1021/om800295z
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C17 H25 Br N Ru, C3.59, F6 P'
_chemical_formula_sum            'C20.6 H25 Br F6 N P Ru'
_chemical_formula_weight         612.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-03-26T14:22:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2925(10)
_cell_length_b                   15.354(2)
_cell_length_c                   17.775(2)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      2.65
_cell_volume                     2255.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'SMART PLATFORM, CCD Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33139
_diffrn_reflns_theta_full        33.75
_diffrn_reflns_theta_max         33.75
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  0.5632
_exptl_absorpt_correction_T_min  0.3948
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker V2.05'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.479
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+4.2909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                5984
_reflns_number_total             8250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800295z-file003.cif
_cod_data_source_block           ste15i1
_cod_original_cell_volume        2255.8(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C20.60 H25 Br F6 N P Ru'
_cod_database_code               4071658