5,6-Disubstituted 1,2,3-Trisilaindanes as Silicon Analogues of Phantolide-Type Musk Odorants: Synthesis, Structure, Reactivity, and Olfactory Properties§
Gluyas, Josef B. G.; Burschka, Christian; Kraft, Philip; Tacke, Reinhold; Organometallics 29 (2010) 5897–; doi:10.1021/om100720k

data_4066930
_publ_section_title
;
 5,6-Disubstituted 1,2,3-Trisilaindanes as Silicon Analogues of
 Phantolide-Type Musk Odorants: Synthesis, Structure, Reactivity, and
 Olfactory Properties&#x00A7;
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5897
_journal_paper_doi               10.1021/om100720k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C15 H28 O Si3'
_chemical_formula_sum            'C15 H28 O Si3'
_chemical_formula_weight         308.64
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.436(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.3164(13)
_cell_length_b                   8.2981(8)
_cell_length_c                   34.292(3)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.38
_cell_volume                     3782.5(6)
_computing_cell_refinement       Bruker-SAINT
_computing_data_collection       Bruker-SAINT
_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    Ortep/POVRAY
_computing_publication_material  Bruker-SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker_CAD4_Apex2_CCD
_diffrn_measurement_method       omega_scan
_diffrn_radiation_monochromator  Montel_multi_layer_optics
_diffrn_radiation_source         rotating_anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            79455
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  .7457
_exptl_absorpt_correction_T_min  .6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flat_needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+1.6447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                8037
_reflns_number_total             9416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100720k_si_002.cif
_cod_data_source_block           glu05c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4066930