Iodocyclization versus diiodination in the reaction of 3-alkynyl-4-methoxycoumarins with iodine: Synthesis of 3-iodofuro[2,3-b]chromones.
Raffa, Guillaume; Belot, Sébastien; Balme, Geneviève; Monteiro, Nuno; Organic & biomolecular chemistry 9 (2011) 1474–1478; doi:10.1039/C0OB00935K

data_7151718
_publ_section_title
;
 Iodocyclization versus diiodination in the reaction of
 3-alkynyl-4-methoxycoumarins with iodine: Synthesis of
 3-iodofuro[2,3-b]chromones.
;
_journal_issue                   5
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1474
_journal_page_last               1478
_journal_paper_doi               10.1039/C0OB00935K
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C18 H12 I2 O3'
_chemical_formula_sum            'C18 H12 I2 O3'
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_cell_angle_alpha                90
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_cell_length_a                   18.6185(3)
_cell_length_b                   14.0017(3)
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_cell_measurement_temperature    293
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_cell_measurement_theta_min      2.9037
_cell_volume                     3523.34(13)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
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_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 8.27P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0755
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.0\s(I)
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_oxford_diffrn_Wilson_scale      0.95
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_oxford_refine_ls_scale          1.406(3)
_oxford_reflns_number_all        8663
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            C0OB00935K.TXT
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;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
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_iucr_refine_instruction_details_constraints
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BLOCK SCALE X'S, U'S
RIDE C ( 12,X'S) H ( 123,X'S) H ( 122,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,X'S) H ( 141,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 20,X'S) H ( 201,X'S)
RIDE C ( 21,X'S) H ( 211,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 27,X'S) H ( 271,X'S)
RIDE C ( 28,X'S) H ( 281,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 31,X'S) H ( 311,X'S)
RIDE C ( 41,X'S) H ( 411,X'S) H ( 413,X'S) H ( 412,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
END
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_iucr_refine_instruction_details_restraints
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NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
DISTANCE 1.400000 , 0.0010000 = C(18) TO C(23)
END
;