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_7060311
_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, 0.5(C6 H10 O4)'
_chemical_formula_sum            'C14 H18 N3 O3 S'
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_space_group_name_H-M_alt        'P 1 21/c 1'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2020-11-03 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
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_cell_formula_units_Z            4
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
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'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_point_group_measured_fraction_full 0.959
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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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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0
_reflns_number_gt                2344
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           TDZH_AdipAc
_cod_depositor_comments
'Adding full bibliography for 7060311--7060315.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060311
_shelx_estimated_absorpt_t_min   0.734
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