Synthesis, Structure, and Transannular π-π Interaction of Three- and Four-Layered [3.3]Paracyclophanes
Masahiko Shibahara; Motonori Watanabe; Tetsuo Iwanaga; Taisuke Matsumoto; Keiko Ideta; Teruo Shinmyozu; Journal of Organic Chemistry 73 (2008) 4433–4442; doi:10.1021/jo8003309

data_4023471
_publ_contact_author_address
;
    Department of Chemistry, Faculty of Education and Welfare Science,
    Oita University, Dan-noharu 700, Oita 870-1192, Japan
;
_publ_contact_author_email       mshiba@cc.oita-u.ac.jp
_publ_contact_author_fax         '+81 97 554 7553'
_publ_contact_author_name        ' Masahiko Shibahara'
_publ_contact_author_phone       '+81 97 554 7553'
_publ_section_title
;
 Synthesis, Structure, and Transannular \p-\p Interaction of
 Three- and Four-Layered [3.3]Paracyclophanes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4433
_journal_page_last               4442
_journal_paper_doi               10.1021/jo8003309
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C42 H44 O2 '
_chemical_formula_sum            'C42 H44 O2'
_chemical_formula_weight         580.81
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_creation_date             'Wed Nov  3 16:36:09 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2667(8)
_cell_length_b                   17.2667(8)
_cell_length_c                   10.1391(4)
_cell_measurement_reflns_used    29431
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.2
_cell_volume                     3022.9(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28356
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3466
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                1932
_reflns_number_total             3466
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo8003309-File007.cif
_cod_data_source_block           4LPCP-Dione
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C42 H44 O2 '
_cod_database_code               4023471