Oxyfunctionalization of calixarene quinone rings
Troisi, Francesco; Citro, Lucia; Gaeta, Carmine; Gavuzzo, Enrico; Neri, Placido; Organic Letters 10 (2008) 1393–1396; doi:10.1021/ol800090u

data_1504573
_publ_section_title
;
 Oxyfunctionalization of calixarene quinone rings
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   7
_journal_name_full               'Organic Letters'
_journal_page_first              1393
_journal_page_last               1396
_journal_paper_doi               10.1021/ol800090u
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         '(C50 H67 O8)2, O'
_chemical_formula_sum            'C50 H67 O8.5'
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_radiation      CuK\a
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_cell_measurement_theta_min      15.00
_cell_measurement_wavelength     1.54178
_cell_volume                     4890.5(9)
_computing_molecular_graphics
' SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_publication_material
' SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_structure_refinement
' SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_computing_structure_solution
' SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.69
_diffrn_measured_fraction_theta_max 0.69
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
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;
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '     w=1/(21.2355+0.9437*F+0.0027*F^2^)'
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_cod_data_source_file            ol800090u-file003.cif
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_cod_depositor_comments
;
 Changing the _atom_type_symbol and _atom_site_type_symbol data
 item values to match each other.

 Antanas Vaitkus,
 2017-01-11

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.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_thermal_displace_type' value 'uani' changed
to 'Uani' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (117
times).

'_atom_site_thermal_displace_type' value 'uiso' changed to
'Uiso' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (134 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-20
;
_cod_original_cell_volume        4890(1)
_cod_database_code               1504573