Novel calixarene hemisphere synthesized via pinacol rearrangement of [2.1.2.1]metacyclophane.
Sawada, Tsuyoshi; Nishiyama, Yousuke; Tabuchi, Wataru; Ishikawa, Makoto; Tsutsumi, Emi; Kuwahara, Yutaka; Shosenji, Hideto; Organic letters 8 (2006) 1995–1997; doi:10.1021/ol060286y

data_1505913
_publ_section_title
;
 Novel calixarene hemisphere synthesized via pinacol rearrangement of
 [2.1.2.1]metacyclophane.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              1995
_journal_page_last               1997
_journal_paper_doi               10.1021/ol060286y
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C56 H76 O8 '
_chemical_formula_sum            'C56 H76 O8'
_chemical_formula_weight         877.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.61(3)
_cell_angle_beta                 99.46(3)
_cell_angle_gamma                92.88(3)
_cell_formula_units_Z            1
_cell_length_a                   10.585(4)
_cell_length_b                   12.668(4)
_cell_length_c                   9.841(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.4
_cell_volume                     1286.7(8)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7146
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.66
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5902
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1070P)^2^+0.1936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2260
_reflns_number_gt                3000
_reflns_number_total             5902
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol060286ysi20060202_101212.cif
_cod_data_source_block           '_bisketal3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_formula_sum        'C56 H76 O8 '
_cod_database_code               1505913