3-Substituted Benzo[ e][1,2,4]triazines: Synthesis and Electronic Effects of the C(3) Substituent.
Bodzioch, Agnieszka; Pomikło, Dominika; Celeda, Małgorzata; Pietrzak, Anna; Kaszyński, Piotr; The Journal of organic chemistry 84 (2019) 6377–6394; doi:10.1021/acs.joc.9b00716

data_4033588
_publ_section_title
;
 3-Substituted Benzo[ e][1,2,4]triazines: Synthesis and Electronic Effects
 of the C(3) Substituent.
;
_journal_issue                   10
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6377
_journal_page_last               6394
_journal_paper_doi               10.1021/acs.joc.9b00716
_journal_volume                  84
_journal_year                    2019
_chemical_formula_moiety         'C13 H9 N3'
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
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;
2018-10-16 deposited with the CCDC.    2019-03-12 downloaded from the CCDC.
;
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'SuperNova, Dual, Cu at home/near, Pilatus 200K'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_number_reflns         2020
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_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0322
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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^)+(0.0499P)^2^+0.9245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0929
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_reflns_number_gt                1821
_reflns_number_total             2020
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4033587--4033588.cif.'
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