Trapping intermediates in an [8 + 2] cycloaddition reaction with the help of DFT calculations.
Lage, Marta L.; Fernández, Israel; Sierra, Miguel A.; Torres, M. Rosario; Organic letters 13 (2011) 2892–2895; doi:10.1021/ol200910z

data_1502203
_publ_section_title
;
 Trapping intermediates in an [8 + 2] cycloaddition reaction with the help
 of DFT calculations.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2892
_journal_page_last               2895
_journal_paper_doi               10.1021/ol200910z
_journal_volume                  13
_journal_year                    2011
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_exptl_crystal_colour            colorless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol200910z_si_002.cif
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_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_original_cell_volume        1186.34(18)
_cod_original_sg_symbol_H-M      P-1
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