Cs2CO3-mediated synthesis of 2-alkoxy-3-cyanopyridines: integrated crystallographic, photophysical, and DFT analyses
Salamanca-Perdigón, Kevin; Lozano, Johan D.; Hurtado-Rodríguez, Diana; Becerra, Diana; Rojas, Hugo; Macías, Mario A.; Castillo, Juan-Carlos; New Journal of Chemistry 49 (2025) 18369–18383; doi:10.1039/D5NJ03110A

data_7064085
_publ_section_title
;
 Cs2CO3-mediated synthesis of 2-alkoxy-3-cyanopyridines: integrated
 crystallographic, photophysical, and DFT analyses
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18369
_journal_page_last               18383
_journal_paper_doi               10.1039/D5NJ03110A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C25 H17 Cl N2 O'
_chemical_formula_sum            'C25 H17 Cl N2 O'
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_audit_update_record
;
2025-07-14 deposited with the CCDC.	2025-10-01 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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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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'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,
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_exptl_crystal_colour            colorless
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_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^)+(0.0725P)^2^+0.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1247
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3643
_reflns_number_total             4081
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03110a2.cif
_cod_data_source_block           2022Uniandes029_Cu_K27-JCC_auto
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7064085
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              7230