Development of N-Substituted Hydroxamic Acids with Pyrazolone Leaving Groups as Nitrosocarbonyl Precursors.
Nourian, Saghar; Zilber, Zachary A.; Toscano, John P.; The Journal of organic chemistry 81 (2016) 9138–9146; doi:10.1021/acs.joc.6b01705

data_4037204
_publ_section_title
;
 Development of N-Substituted Hydroxamic Acids with Pyrazolone Leaving
 Groups as Nitrosocarbonyl Precursors.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9138
_journal_page_last               9146
_journal_paper_doi               10.1021/acs.joc.6b01705
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C15 H18 N4 O4, H2 O'
_chemical_formula_sum            'C15 H20 N4 O5'
_chemical_formula_weight         336.35
_space_group_crystal_system      monoclinic
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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    1.323
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_exptl_crystal_size_mid          0.37
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_refine_ls_number_reflns         3409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+1.0325P]
 where P=(Fo^2^+2Fc^2^)/3
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_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2931
_reflns_number_total             3409
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           NHPY_1a
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_res_checksum              94825
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