Intramolecular Inverse Electron-Demand [4 + 2] Cycloadditions of Ynamides with Pyrimidines: Scope and Density Functional Theory Insights.
Duret, Guillaume; Quinlan, Robert; Yin, Boyang; Martin, Rainer E.; Bisseret, Philippe; Neuburger, Markus; Gandon, Vincent; Blanchard, Nicolas; The Journal of organic chemistry 82 (2017) 1726–1742; doi:10.1021/acs.joc.6b02986

data_4032145
_publ_section_title
;
 Intramolecular Inverse Electron-Demand [4 + 2] Cycloadditions of Ynamides
 with Pyrimidines: Scope and Density Functional Theory Insights.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1726
_journal_page_last               1742
_journal_paper_doi               10.1021/acs.joc.6b02986
_journal_volume                  82
_journal_year                    2017
_chemical_formula_moiety         'C15 H14 F3 N3 O3'
_chemical_formula_sum            'C15 H14 F3 N3 O3'
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_atom_sites_solution_primary     other
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_cell_angle_beta                 84.003(3)
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_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
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_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
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_diffrn_measurement_device       Area
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_exptl_crystal_recrystallization_method
; 
 
;
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.119 0.818E-01 0.266E-01 
;
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_reflns_limit_k_max              11
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0317
_oxford_refine_ls_scale          0.2357(3)
_oxford_reflns_number_all        2813
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            jo6b02986_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4032145.cif.
;
_cod_original_cell_volume        769.78(5)
_cod_database_code               4032145