A Rapid and Stereoselective Route to thetrans-Hydrindane Ring System
Khan, Faiz Ahmed; Satapathy, Rashmirekha; Dash, Jyotirmayee; Savitha, G.; Journal of Organic Chemistry 69 (2004) 5295–5301; doi:10.1021/jo049615v

data_4028891
_publ_section_title
;
 A Rapid and Stereoselective Route to thetrans-Hydrindane Ring System
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5295
_journal_page_last               5301
_journal_paper_doi               10.1021/jo049615v
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C26 H24 Br4 O6'
_chemical_formula_weight         752.09
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.939(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.788(5)
_cell_length_b                   11.371(5)
_cell_length_c                   24.734(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2738.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2883
_diffrn_reflns_av_sigmaI/netI    0.3540
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3714
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    5.918
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.0002(2)
_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_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.2407
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                705
_reflns_number_total             1794
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4021279
_cod_data_source_file            jo049615vsup1.cif
_cod_data_source_block           26feb
_cod_database_code               4028891