Different cationic forms of (‒)-cytisine in the crystal structures of its simple inorganic salts
Owczarzak, Agata; Przybył, Anna K.; Kubicki, Maciej; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618012585

data_2021289
_publ_section_title
;
 Different cationic forms of (--)-cytisine in the crystal structures of
 its simple inorganic salts
;
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618012585
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C22 H31 N4 O2, I3 -, 2I -'
_chemical_formula_moiety         'C22 H31 N4 O2, I3 -, 2(I -)'
_chemical_formula_sum            'C22 H31 I5 N4 O2'
_chemical_formula_weight         1018.01
_chemical_name_common
;
Hydrogen dicytisinium triiodide diiodide
;
_chemical_name_systematic
;
Hydrogen bis(6-oxo-7,11-diazatricyclo[7.3.1.0^2,7^]trideca-2,4-dien-11-ium)
triiodide diiodide
;
_space_group_crystal_system      orthorhombic
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(CrysAlis PRO; Agilent, 2014)
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(CrysAlis PRO; Agilent, 2014)
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(CrysAlis PRO; Agilent, 2014)
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Mercury (Macrae <i>et al.</i>,  2008)
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SHELXL2013 (Sheldrick, 2015b)
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SHELXL2013 (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
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(CrysAlis PRO; Agilent, 2014)
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_exptl_crystal_size_min          0.03
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_refine_diff_density_min         -0.713
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;
Flack <i>x</i> determined using 1967 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.04(2)
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0351
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0152P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.0525
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