New solvates and a salt of the anti-HIV compound etravirine
Muresan-Pop, Marieta; Macavei, Sergiu; Turza, Alexandru; Borodi, Gheorghe; Acta Crystallographica Section C 77 (2021) 698–706; doi:10.1107/S2053229621010482

data_2022568
_publ_section_title
;
 New solvates and a salt of the anti-HIV compound etravirine
;
_journal_coeditor_code           VP3022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              698
_journal_page_last               706
_journal_paper_doi               10.1107/S2053229621010482
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C20 H15 Br N6 O, C2 H6 O S'
_chemical_formula_moiety         'C20 H15 Br N6 O, C2 H6 O S'
_chemical_formula_sum            'C22 H21 Br N6 O2 S'
_chemical_formula_weight         513.42
_chemical_name_common            'Etravirine dimethyl sulfoxide monosolvate'
_chemical_name_systematic
'4-({6-Amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile dimethyl sulfoxide monosolvate'
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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CrysAlis PRO (Oxford Diffraction, 2010)
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CrysAlis PRO (Oxford Diffraction, 2010)
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CrysAlis PRO (Oxford Diffraction, 2010)
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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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SHELXL2016 (Sheldrick, 2015b)
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SHELXS (Sheldrick, 2008)
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_diffrn_measured_fraction_theta_max 0.969
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'Oxford Diffraction SuperNova Dual Source diffractometer with an Eos detector'
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_diffrn_source                   'SuperNova (Cu) X-ray Source'
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;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1460P)^2^+0.1471P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.2101
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_reflns_threshold_expression     'I > 2\s(I)'
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