Aminopyridine-benzoxanthene enantioselective receptor for sulfonylamino acids.
Oliva, Ana I.; Simón, Luis; Muñiz, Francisco M; Sanz, Francisca; Morán, Joaquín R; Organic letters 6 (2004) 1155–1157; doi:10.1021/ol049933g

data_1507128
_publ_section_title
;
 Aminopyridine-benzoxanthene enantioselective receptor for sulfonylamino
 acids.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1155
_journal_page_last               1157
_journal_paper_doi               10.1021/ol049933g
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C49 H61 Cl F3 N5 O9 S'
_chemical_formula_weight         988.54
_chemical_name_systematic
;

 ?

;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_length_a                   10.926(2)
_cell_length_b                   13.142(3)
_cell_length_c                   19.484(4)
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_computing_cell_refinement       XRAY80
_computing_data_collection       CRYSOM
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
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_exptl_crystal_description       prismatics
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_exptl_crystal_size_mid          0.08
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+15.9978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3148
_refine_ls_wR_factor_obs         0.2315
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol049933gsi20040112_073719.cif
_cod_data_source_block           jacs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+15.9978P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+15.9978P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2663.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507128