Crystallographic study of self-organization in the solid state including quasi-aromatic pseudo-ring stacking interactions in 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and 1-benzoyl-3-(2-hydroxypropyl)thiourea
Okuniewski, Andrzej; Rosiak, Damian; Chojnacki, Jarosław; Becker, Barbara; Acta Crystallographica Section C 73 (2017) 52–56; doi:10.1107/S2053229616019495

data_2020699
_publ_section_title
;
 Crystallographic study of self-organization in the solid state including
 quasi-aromatic pseudo-ring stacking interactions in
 1-benzoyl-3-(3,4-dimethoxyphenyl)thiourea and
 1-benzoyl-3-(2-hydroxypropyl)thiourea
;
_journal_coeditor_code           CU3106
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              52
_journal_page_last               56
_journal_paper_doi               10.1107/S2053229616019495
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H16 N2 O3 S'
_chemical_formula_moiety         'C16 H16 N2 O3 S'
_chemical_formula_sum            'C16 H16 N2 O3 S'
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_chemical_name_systematic
;
<i>N</i>-[(3,4-Dimethoxyphenyl)carbamothioyl]benzamide
;
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_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012) and <i>PLATON</i> (Spek, 2009)
;
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;
<i>SHELXL2016</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2016</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      293(2)
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_diffrn_reflns_limit_k_min       -11
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;
[CrysAlis PRO (Agilent, 2013), based on expressions derived by
Clark & Reid (1995)]
;
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_refine_ls_restrained_S_all      1.039
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_refine_ls_R_factor_gt           0.0709
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+0.0208P] where P=(Fo^2^+2Fc^2^)/3'
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_cod_depositor_comments
'Adding full bibliography for 2020699--2020700.cif.'
_cod_database_code               2020699
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