Synthesis and first molecular structure of a bis-2-spiro-1-boraadamantane derivative.
Wagner, Carl E.; Shea, Kenneth J.; Organic letters 6 (2004) 313–316; doi:10.1021/ol035661q

data_1506873
_publ_section_title
;
 Synthesis and first molecular structure of a bis-2-spiro-1-boraadamantane
 derivative.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              313
_journal_page_last               316
_journal_paper_doi               10.1021/ol035661q
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C12 H16 O2'
_chemical_formula_weight         192.25
_space_group_IT_number           14
_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                 90.8920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3435(6)
_cell_length_b                   6.6015(4)
_cell_length_c                   9.8836(7)
_cell_measurement_temperature    293(2)
_cell_volume                     544.32(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5442
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             208
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.476
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.476
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1099
_reflns_number_total             1296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol035661qsi20040107_105313.cif
_cod_data_source_block           kjs38
_cod_database_code               1506873