Crystal structure, spectroscopy, DFT, and thermal studies of 3-cyano-2(1H)-pyridones as potential anticancer agents
Hurtado-Rodríguez, Diana; Becerra, Diana; Rojas, Hugo; Gómez Castaño, Jovanny A.; Macías, Mario A.; Castillo, Juan-Carlos; RSC Advances 14 (2024) 24928–24941; doi:10.1039/D4RA04563G

data_7249194
_publ_section_title
;
 Crystal structure, spectroscopy, DFT, and thermal studies of
 3-cyano-2(1H)-pyridones as potential anticancer agents
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              24928
_journal_page_last               24941
_journal_paper_doi               10.1039/D4RA04563G
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C19 H14 N2 O'
_chemical_formula_sum            'C19 H14 N2 O'
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_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
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_diffrn_radiation_type           CuK\a
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'SuperNova (Cu) micro-focus sealed X-ray Source'
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;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
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_reflns_number_gt                8287
_reflns_number_total             18327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra04563g2.cif
_cod_data_source_block           Compound_4a
_cod_original_cell_volume        4553.9(8)
_cod_database_code               7249194
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              63832
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