Structure-based rational design, synthesis, crystal structure, DFT and molecular docking of 1,4-benzene dicarboxamide isomers with application as hardeners
Teotia, Meenu; Tarannum, Nazia; Chauhan, Mohit; Soni, Rakesh Kumar; New Journal of Chemistry 43 (2019) 7972–; doi:10.1039/C9NJ01560D

data_7058317
_publ_section_title
;
 Structure-based rational design, synthesis, crystal structure, DFT and
 molecular docking of 1,4-benzene dicarboxamide isomers with application
 as hardeners
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7972
_journal_paper_doi               10.1039/C9NJ01560D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C14 H20 N2 O2'
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_audit_update_record
;
2019-03-15 deposited with the CCDC.    2019-04-22 downloaded from the CCDC.
;
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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^)+(0.1000P)^2^+0.2818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7058317--7058318.cif.'
_cod_database_code               7058317
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