Intramolecular Oxymercuration of Stereoisomeric Cyclohexyl-Belted Poly(spirotetrahydrofuranyl) Platforms
Leo A. Paquette; David G. Bolin; Marshall Stepanian; Bruce M. Branan; Uppuluri V. Mallavadhani; Jinsung Tae; Shawn W. E. Eisenberg; Robin D. Rogers; Journal of the American Chemical Society 120 (1998) 11603–11615; doi:10.1021/ja981756p

data_4116880
_publ_section_title
;
 Intramolecular Oxymercuration of Stereoisomeric Cyclohexyl-Belted
 Poly(spirotetrahydrofuranyl) Platforms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11603
_journal_page_last               11615
_journal_paper_doi               10.1021/ja981756p
_journal_volume                  120
_journal_year                    1998
_chemical_formula_structural     'LAP224 (I-SE-207B)'
_chemical_formula_sum            'C18 H25 Cl Hg O5'
_chemical_formula_weight         557.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.5772(7)
_cell_length_b                   9.4092(3)
_cell_length_c                   16.9302(5)
_cell_measurement_reflns_used    4799
_cell_measurement_temperature    173(2)
_cell_volume                     3596.54(19)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'area detector'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12886
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    8.734
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.402
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_obs          0.0261
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      '0.0239, 0.0000'
_refine_ls_wR_factor_all         0.0795
_refine_ls_wR_factor_obs         0.0491
_reflns_number_observed          2665
_reflns_number_total             3947
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja981756p_09.cif
_cod_data_source_block           54
_cod_original_cell_volume        3596.5(2)
_cod_database_code               4116880