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_4071657
_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_absolute_configuration unk
_chemical_formula_moiety         'C17 H25 O2 Ru, F6 P'
_chemical_formula_sum            'C17 H25 F6 O2 P Ru'
_chemical_formula_weight         507.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-03-26T14:41:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.8600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0768(7)
_cell_length_b                   8.3752(6)
_cell_length_c                   13.2634(9)
_cell_measurement_reflns_used    913
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      3.09
_cell_volume                     1003.01(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.471
_diffrn_measured_fraction_theta_max 0.471
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7597
_diffrn_reflns_theta_full        33.57
_diffrn_reflns_theta_max         33.57
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker V2.05'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.069
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2817
_reflns_number_total             3582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800295z-file002.cif
_cod_data_source_block           pre11i10
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4071657