Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment: intramolecular vs. intermolecular zwitterionic structures
Todorova, Stanislava E.; Rusew, Rusi I.; Petkova, Zhanina S.; Shivachev, Boris L.; Nikolova, Rositsa P.; Kurteva, Vanya B.; New Journal of Chemistry 46 (2022) 1080–1086; doi:10.1039/D1NJ05458A

data_7061118
_publ_section_title
;
 Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment:
 intramolecular vs. intermolecular zwitterionic structures
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1080
_journal_page_last               1086
_journal_paper_doi               10.1039/D1NJ05458A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C16 H19 N3 O3'
_chemical_formula_sum            'C16 H19 N3 O3'
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_space_group_crystal_system      monoclinic
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Olex2 1.5
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2021-11-02 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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  1 omega   34.00   85.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
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  2 omega    7.00  122.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -29.00   66.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
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  4 omega  -26.00   70.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
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  5 omega  -46.00  -12.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega -130.00  -80.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.4382  178.0000  150.0000 50
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_diffrn_source                   'SuperNova (Mo) X-ray Source'
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
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'w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.1913P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 7061108--7061121.cif.'
_cod_original_cell_volume        1507.50(7)
_cod_database_code               7061118
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'c26 N3 O2 H24'
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_olex2_refinement_description
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