2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of natural tryptamines found in <i>Bufo alvarius</i> toads
Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.; Acta Crystallographica Section E 77 (2021) 190–194; doi:10.1107/S2056989021000803

data_2243737
_publ_section_title
;
 2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of
 natural tryptamines found in <i>Bufo alvarius</i> toads
;
_journal_coeditor_code           YZ2004
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              190
_journal_page_last               194
_journal_paper_doi               10.1107/S2056989021000803
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C14 H21 N2 O +, 0.5C4 H2 O4 2-'
_chemical_formula_moiety         'C14 H21 N2 O +, 0.5(C4 H2 O4 2-)'
_chemical_formula_sum            'C16 H22 N2 O3'
_chemical_formula_weight         290.35
_chemical_name_common
;
Bis(5-methoxy-2,<i>N</i>,<i>N</i>-trimethyltryptammonium) fumarate
;
_chemical_name_systematic
;
Bis{[2-(5-methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]dimethylazanium}
2<i>E</i>)-but-2-enedioate
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
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_cell_length_c                   17.5528(8)
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;
SAINT (Bruker, 2018)
;
_computing_data_collection
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APEX3 (Bruker, 2018)
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SAINT (Bruker, 2018)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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publCIF (Westrip, 2010)
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SHELXL2018 (Sheldrick, 2015b)
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SHELXT2014 (Sheldrick, 2015a)
;
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;
(SADABS; Bruker, 2018)
;
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;
SHELXL2018 (Sheldrick, 2015b)
;
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_refine_ls_number_restraints     2
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.6102P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                2456
_reflns_number_total             3005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2004sup1.cif
_cod_data_source_block           umd1954c_a
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_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.983
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_shelx_res_checksum              81184
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