4-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate: crystal structure, Hirshfeld surface analysis and computational study
Khairuanuar, Nadia Liyana; Crouse, Karen A.; Kwong, Huey Chong; Tan, Sang Loon; Tiekink, Edward R. T.; Acta Crystallographica, Section E: Crystallographic Communications 76 (2020) 990–997; doi:10.1107/S2056989020007070

data_2022644
_publ_section_title
;
 4-[(1E)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol
 chloroform hemisolvate: crystal structure, Hirshfeld surface analysis and
 computational study
;
_journal_coden_ASTM              ACSECI
_journal_coeditor_code           HB7919
_journal_issue                   7
_journal_name_full
;
 Acta Crystallographica, Section E: Crystallographic Communications
;
_journal_page_first              990
_journal_page_last               997
_journal_paper_doi               10.1107/S2056989020007070
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '2C15 H14 N2 O2 S2, C H Cl3'
_chemical_formula_moiety         '2(C15 H14 N2 O2 S2), C H Cl3'
_chemical_formula_sum            'C31 H29 Cl3 N4 O4 S4'
_chemical_formula_weight         756.17
_chemical_name_systematic
'4-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]benzene-1,3-diol chloroform hemisolvate'
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ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
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<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
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<i>SHELXT2014/4</i> (Sheldrick, 2015<i>a</i>)
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;
(CrysAlis RED; Oxford Diffraction, 2006)
;
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_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.044
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
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'w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+2.3512P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
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_reflns_Friedel_coverage         0.000
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7919sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1655.13(17)
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_publcif_datablock.id            {bd0b2012-7d0e-400e-9f98-5975b283b8fe}
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_iucr_geom_hbonds_special_details
;
<i>Cg</i>1 and <i>Cg</i>2 are the  centroids of the (C10--C15) and
 (C25--C30) rings,
 respectively.
;
_geom_extra_table_head_d
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The percentage contributions of interatomic contacts to the Hirshfeld 
surface for (I) and for the S1- and S3-molecules
;
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