Formation of Tetrahydrofuran from Homoallylic Alcohol via a Tandem Sequence: 2-Oxonia [3,3]-Sigmatropic Rearrangement/Cyclization Catalyzed by In(OTf)3
Teck-Peng Loh; Qi-Ying Hu; Li-Ting Ma; Journal of the American Chemical Society 123 (2001) 2450–2451; doi:10.1021/ja005831j

data_4115459
_publ_section_title
;
 Formation of Tetrahydrofuran from Homoallylic Alcohol via a Tandem
 Sequence: 2-Oxonia [3,3]-Sigmatropic Rearrangement/Cyclization Catalyzed
 by In(OTf)3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2450
_journal_page_last               2451
_journal_paper_doi               10.1021/ja005831j
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C27 H42 O2'
_chemical_formula_weight         398.61
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0506(6)
_cell_length_b                   17.507(2)
_cell_length_c                   22.199(2)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.00
_cell_volume                     2351.5(4)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_method       '\w scans'
_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  0.1040
_diffrn_reflns_av_sigmaI/netI    0.1187
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_max         30.01
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_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9656
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       'long rods, cut'
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
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_refine_ls_number_reflns         6804
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_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                3438
_reflns_number_total             6804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja005831j_s1.cif
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_cod_original_cell_volume        2351.4(4)
_cod_database_code               4115459