Supramolecular interactions in cocrystals of benzoic acid derivatives with selective COX-2 inhibitor etoricoxib.
Ma, Yu Heng; Yang, Kang; Qian, Yan Ling; Hong, Wei Pu; Zhang, Kai Yue; Tao, Zhen Wei; Meng, Hui; Ma, Wen Jing; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624006193

data_2312542
_publ_section_title
;
 Supramolecular interactions in cocrystals of benzoic acid derivatives
 with selective COX-2 inhibitor etoricoxib.
;
_journal_coeditor_code           YP3237
_journal_issue                   8
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624006193
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C18 H15 Cl N2 O2 S, C7 H5 F O2'
_chemical_formula_moiety         'C18 H15 Cl N2 O2 S, C7 H5 F O2'
_chemical_formula_sum            'C25 H20 Cl F N2 O4 S'
_chemical_formula_weight         498.94
_chemical_name_common
;
Etoricoxib--4-fluorobenzoic acid (1/1)
;
_chemical_name_systematic
;
5-Chloro-2-(6-methylpyridin-3-yl)-3-[4-(methylsulfonyl)phenyl]pyridine--\
4-fluorobenzoic acid
;
_space_group_crystal_system      orthorhombic
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;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
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_computing_cell_refinement
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1985)
;
_computing_data_collection
;
<i>CAD-4 Software</i> (Enraf--Nonius, 1985)
;
_computing_data_reduction
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XCAD4 (Harms & Wocadlo, 1995)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and
ORTEP-3 for Windows (Farrugia, 2012)
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OLEX2 (Dolomanov <i>et al.</i>,  2009) and
PLATON (Spek, 2020)
;
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;
olex2.refine (Bourhis <i>et al.</i>,  2015) and
SHELXL2018 (Sheldrick, 2015<i>b</i>)
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SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
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_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+1.4818P] where P=(Fo^2^+2Fc^2^)/3'
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