A scarce CC⋯CN π-hole interaction in (E)-isomers of 3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates
Zhang, Zhenfeng; Ma, Nana; New Journal of Chemistry 42 (2018) 19995–; doi:10.1039/C8NJ04000A

data_7057923
_publ_section_title
;
 A scarce C&#xE001;C&#x22EF;C&#xE002;N \p-hole interaction in (E)-isomers
 of 3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19995
_journal_paper_doi               10.1039/C8NJ04000A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C12 H11 F N2 O2'
_chemical_formula_sum            'C12 H11 F N2 O2'
_chemical_formula_weight         234.23
_chemical_name_systematic
;
ethyl (2E)-2-cyano-3-[(4-fluorophenyl)amino]prop-2-enoate
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2018-08-07 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'CCD area detector'
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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-2017/1 (Sheldrick 2017)'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5793
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7057923--7057924.cif.'
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