Steering the azido-tetrazole equilibrium of 4-azidopyrimidines via substituent variation - implications for drug design and azide-alkyne cycloadditions.
Thomann, A.; Zapp, J.; Hutter, M.; Empting, M.; Hartmann, R. W.; Organic & biomolecular chemistry 13 (2015) 10620–10630; doi:10.1039/c5ob01006c

data_7154682
_publ_section_title
;
 Steering the azido-tetrazole equilibrium of 4-azidopyrimidines via
 substituent variation - implications for drug design and azide-alkyne
 cycloadditions.
;
_journal_issue                   43
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10620
_journal_page_last               10630
_journal_paper_doi               10.1039/c5ob01006c
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C5 H5 N5 S'
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_symmetry_space_group_name_Hall  'P 2c -2n'
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;
2015-05-18 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;
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_cell_measurement_temperature    132(2)
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_computing_cell_refinement       'Bruker SAINT'
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; 
 Flack x determined using 723 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(3)
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
'Adding full bibliography for 7154682--7154684.cif.'
_cod_database_code               7154682
_shelx_estimated_absorpt_t_min   0.811
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_shelx_res_checksum              95523