Selective syntheses of partially etherified derivatives of tetrakis(2-hydroxyphenyl)ethene. An alternative to the calix[4]arene ligand system.
Fujita, Megumi; Qi, Guizhong; Verkerk, Udo H.; Dzwiniel, Trevor L.; McDonald, Robert; Stryker, Jeffrey M.; Organic letters 6 (2004) 2653–2656; doi:10.1021/ol0491639

data_1507068
_publ_section_title
;
 Selective syntheses of partially etherified derivatives of
 tetrakis(2-hydroxyphenyl)ethene. An alternative to the calix[4]arene
 ligand system.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              2653
_journal_page_last               2656
_journal_paper_doi               10.1021/ol0491639
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C26 H18 O4, C4 H10 O'
_chemical_formula_sum            'C30 H28 O5'
_chemical_formula_weight         468.52
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                88.872(2)
_cell_angle_beta                 74.665(2)
_cell_angle_gamma                65.160(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8406(10)
_cell_length_b                   9.5462(11)
_cell_length_c                   16.604(2)
_cell_measurement_reflns_used    1532
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.00
_cell_volume                     1219.7(2)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker P4/RA diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\f and\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_sigmaI/netI    0.2301
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6660
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9763
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                1550
_reflns_number_total             4614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol0491639si20040621_120843.cif
_cod_data_source_block           compound(8)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
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_database_code               1507068