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_4117092
_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         ' C38 O4 H40 '
_chemical_formula_sum            'C38 H40 O4'
_chemical_formula_weight         560.7
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.44(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.154(1)
_cell_length_b                   16.585(3)
_cell_length_c                   15.461(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    23
_cell_measurement_theta_max      41
_cell_measurement_theta_min      25
_cell_volume                     1577.5(6)
_computing_cell_refinement       Cad4
_computing_data_collection       Cad4
_computing_data_reduction        MolEN
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       omega
_diffrn_radiation_type           ' Cu K\a '
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2671
_diffrn_reflns_theta_max         60
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.8531
_exptl_absorpt_correction_type   ' empirical psi scan'
_exptl_crystal_colour            nocolour
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       prizm
_exptl_crystal_size_max          0.900000
_exptl_crystal_size_mid          0.600000
_exptl_crystal_size_min          0.200000
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.28E+01
_refine_ls_hydrogen_treatment    D-Fourier
_refine_ls_number_reflns         2129
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.55
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ' Count statistics    '
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          2129
_reflns_number_total             2335
_reflns_observed_criterion       refl_observed_if_F_>_3.00_sigma(F)
_cod_data_source_file            ja9722887_1.cif
_cod_data_source_block           goto1_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      ' P 1 21/c 1'
_cod_original_formula_sum        ' C38 O4 H40 '
_cod_database_code               4117092