Optical Resolution, Absolute Configuration, and Chiroptical Properties of Three-Layered [3.3]Paracyclophane
Atsuya Muranaka; Masahiko Shibahara; Motonori Watanabe; Taisuke Matsumoto; Teruo Shinmyozu; Nagao Kobayashi; Journal of Organic Chemistry 73 (2008) 9125–9128; doi:10.1021/jo801441h

data_4023840
_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_section_title
;
 Optical Resolution, Absolute Configuration, and Chiroptical
 Properties of Three-Layered [3.3]Paracyclophane
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9125
_journal_page_last               9128
_journal_paper_doi               10.1021/jo801441h
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         'C30 H34 '
_chemical_formula_sum            'C30 H34'
_chemical_formula_weight         394.60
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_audit_creation_date             2006-12-21
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.6091(2)
_cell_length_b                   10.6091(2)
_cell_length_c                   39.7099(14)
_cell_measurement_reflns_used    8419
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4469.47(20)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            52030
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       625(54)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3051
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.8800\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2178
_reflns_number_total             3051
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo801441h_si_002.cif
_cod_data_source_block           '__3LPCP-R'
_cod_original_formula_sum        'C30 H34 '
_cod_database_code               4023840