Ring-fused dimethoxybenzimidazole-benzimidazolequinone (DMBBQ): tunable halogenation and quinone formation using NaX/Oxone.
Conboy, Darren; Kielty, Patrick; Bear, Joseph C.; Cockcroft, Jeremy K.; Farràs, Pau; McArdle, Patrick; Singer, Richard J.; Smith, Dennis A.; Aldabbagh, Fawaz; Organic & biomolecular chemistry 19 (2021) 2716–2724; doi:10.1039/d1ob00032b

data_7157908
_publ_section_title
;
 Ring-fused dimethoxybenzimidazole-benzimidazolequinone (DMBBQ): tunable
 halogenation and quinone formation using NaX/Oxone.
;
_journal_issue                   12
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2716
_journal_page_last               2724
_journal_paper_doi               10.1039/d1ob00032b
_journal_volume                  19
_journal_year                    2021
_chemical_formula_sum            'C20 H18 Cl2 N4 O4'
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;
2019-08-21 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
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crysalispro, agilent technologies, 
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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) 
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'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
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'SHELXT - G.M.Sheldrick,Acta Crystallogr.A71(2015)3-8.'
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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) 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4593
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_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0672P)^2^+0.1211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             4593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00032b2.cif
_cod_data_source_block           pk_1
_cod_depositor_comments
'Adding full bibliography for 7157908--7157910.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7157908
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              36252