Tandem Claisen Rearrangement: A Novel, One-Step Synthesis of Calixarene Analogues from Macrocyclic Polyethers
Kazuhisa Hiratani; Kazuyuki Kasuga; Midori Goto; Hirotaka Uzawa; Journal of the American Chemical Society 119 (1997) 12677–12678; doi:10.1021/ja9722887

data_4117093
_publ_section_title
;
 Tandem Claisen Rearrangement: A Novel, One-Step Synthesis of Calixarene
 Analogues from Macrocyclic Polyethers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12677
_journal_page_last               12678
_journal_paper_doi               10.1021/ja9722887
_journal_volume                  119
_journal_year                    1997
_chemical_compound_source        synthesis
_chemical_formula_moiety         ' C54 O12 H64 '
_chemical_formula_sum            'C54 H64 O12'
_chemical_formula_weight         905.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                109.31(1)
_cell_angle_beta                 96.70(1)
_cell_angle_gamma                116.34(1)
_cell_formula_units_Z            1
_cell_length_a                   11.018(2)
_cell_length_b                   11.137(2)
_cell_length_c                   12.817(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    23
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1264.0(4)
_computing_cell_refinement       Crystan-GM
_computing_data_collection       Crystan-GM
_computing_data_reduction        Crystan-GM
_computing_molecular_graphics    Crystan-GM
_computing_publication_material  Crystan-GM
_computing_structure_refinement  Crystan-GM
_computing_structure_solution    Crystan-GM
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/omega
_diffrn_radiation_type           ' Mo K\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6187
_diffrn_reflns_theta_max         25
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            nocolour
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       prizm
_exptl_crystal_size_max          0.400000
_exptl_crystal_size_mid          0.200000
_exptl_crystal_size_min          0.200000
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.12510E+01
_refine_ls_hydrogen_treatment    D-Fourier
_refine_ls_number_reflns         2852
_refine_ls_R_factor_obs          0.0613
_refine_ls_shift/esd_max         0.4695
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' Count statistics    '
_refine_ls_wR_factor_obs         0.1025
_reflns_number_observed          5010
_reflns_number_total             5706
_reflns_observed_criterion       refl_observed_if_F_>_3.00_sigma(F)
_cod_data_source_file            ja9722887_2.cif
_cod_data_source_block           goto4a_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' none ' changed
to 'none' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1264(1)
_cod_original_sg_symbol_H-M      ' P -1'
_cod_original_formula_sum        ' C54 O12 H64 '
_cod_database_code               4117093