Role of halogen-halogen contacts in the crystal structures of three new solvates of the drug oxyclozanide.
Sridhar, Balasubramanian; Ravikumar, Krishnan; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1056–1063; doi:10.1107/S2053229617015923

data_2311958
_publ_section_title
;
 Role of halogen-halogen contacts in the crystal structures of three new
 solvates of the drug oxyclozanide.
;
_journal_coeditor_code           EG3229
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1056
_journal_page_last               1063
_journal_paper_doi               10.1107/S2053229617015923
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C13 H6 Cl5 N O3, 0.5C6 H6'
_chemical_formula_moiety         'C13 H6 Cl5 N O3, 0.5(C6 H6)'
_chemical_formula_sum            'C16 H9 Cl5 N O3'
_chemical_formula_weight         440.49
_chemical_name_common
;
Oxyclozanide benzene hemisolvate
;
_chemical_name_systematic
;
2,3,5-Trichloro-<i>N</i>-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide
benzene hemisolvate
;
_space_group_crystal_system      triclinic
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;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
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;
DIAMOND (Brandenburg & Putz, 2005)
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<i>SHELXL2014</i> (Sheldrick, 2015)
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<i>SHELXT</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_reflns_theta_max         30.611
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;
SADABS, Bruker, 2016
;
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_refine_ls_shift/su_mean         0.000
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'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+1.7393P] where P=(Fo^2^+2Fc^2^)/3'
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