Novel cocrystals of the potent 1,2,4-thiadiazole-based neuroprotector with carboxylic acids: virtual screening, crystal structures and solubility performance
Surov, Artem O.; Voronin, Alexander P.; Vasilev, Nikita A.; Ilyukhin, Andrey B.; Perlovich, German L.; New Journal of Chemistry 45 (2021) 3034–3047; doi:10.1039/D0NJ05644H

data_7060314
_publ_section_title
;
 Novel cocrystals of the potent 1,2,4-thiadiazole-based neuroprotector
 with carboxylic acids: virtual screening, crystal structures and
 solubility performance
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3034
_journal_page_last               3047
_journal_paper_doi               10.1039/D0NJ05644H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C11 H13 N3 O S, C8 H8 O4'
_chemical_formula_sum            'C19 H21 N3 O5 S'
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
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;
2021-01-14 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
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'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.21
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'Adding full bibliography for 7060311--7060315.cif.'
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_cod_database_code               7060314
_shelx_estimated_absorpt_t_min   0.536
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