Curtailing the Hydroxylaminobarbituric Acid-Hydantoin Rearrangement To Favor HNO Generation.
Guthrie, Daryl A.; Nourian, Saghar; Takahashi, Cyrus G.; Toscano, John P.; The Journal of organic chemistry 80 (2015) 1349–1356; doi:10.1021/jo5023316

data_4030602
_publ_section_title
;
 Curtailing the Hydroxylaminobarbituric Acid-Hydantoin Rearrangement To
 Favor HNO Generation.
;
_journal_issue                   3
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1349
_journal_page_last               1356
_journal_paper_doi               10.1021/jo5023316
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C13 H15 N3 O4'
_chemical_formula_sum            'C13 H15 N3 O4'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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CrysAlisPro, Agilent Technologies,
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Analytical numeric absorption correction using a multifaceted crystal
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.58
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_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.068
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_number_reflns         8452
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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 w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+2.4027P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7495
_reflns_number_total             8452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5023316_si_002.cif
_cod_data_source_block           HABA-3
_cod_depositor_comments          'Adding full bibliography for 4030602.cif.'
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