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_2021292
_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          'C11 H16 N2 O 2+, 2Cl -, 3H2 O'
_chemical_formula_moiety         'C11 H16 N2 O 2+, 2(Cl -), 3(H2 O)'
_chemical_formula_sum            'C11 H22 Cl2 N2 O4'
_chemical_formula_weight         317.20
_chemical_name_common
;
Cytisinediium dichloride trihydrate
;
_chemical_name_systematic
;
6-Oxidaniumylidene-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-ium
dichloride trihydrate
;
_space_group_crystal_system      monoclinic
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_cell_length_c                   7.4476(3)
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_cell_measurement_theta_min      3.4240
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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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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; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.161
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;
Flack <i>x</i> determined using 901 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   -0.01(3)
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0216P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0684
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