Multicomponent solid forms of the uric acid reabsorption inhibitor lesinurad and cocrystal polymorphs with urea: DFT simulation and solubility study
Palanisamy, Vasanthi; Sanphui, Palash; Prakash, Muthuramalingam; Chernyshev, Vladimir; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619008829

data_2021724
_publ_section_title
;
 Multicomponent solid forms of the uric acid reabsorption inhibitor
 lesinurad and cocrystal polymorphs with urea: DFT simulation and
 solubility study
;
_journal_coeditor_code           CU3152
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619008829
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C17 H14 Br N3 O2 S, C H4 N2 O'
_chemical_formula_moiety         'C17 H14 Br N3 O2 S, C H4 N2 O'
_chemical_formula_sum            'C18 H18 Br N5 O3 S'
_chemical_formula_weight         464.35
_chemical_name_common            'Lesinurad--urea (1/1)'
_chemical_name_systematic
;
2-{[5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4<i>H</i>-1,2,4-triazol-\
3-yl]sulfanyl}acetic acid--urea (1/1)
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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CrysAlis PRO (Rigaku OD, 2015)
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CrysAlis PRO (Rigaku OD, 2015)
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CrysAlis PRO (Rigaku OD, 2015)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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olex2.refine (Bourhis <i>et al.</i>,  2015)
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;
CrysAlis PRO (Rigaku OD, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
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'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+2.5686P] where P=(Fo^2^+2Fc^2^)/3'
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