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_2243738
_publ_section_title
;
 2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of
 natural tryptamines found in <i>Bufo alvarius</i> toads
;
_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          'C15 H23 N2 O +, I -'
_chemical_formula_moiety         'C15 H23 N2 O +, I -'
_chemical_formula_sum            'C15 H23 I N2 O'
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_chemical_name_common
;
5-Methoxy-2,<i>N</i>,<i>N</i>,<i>N</i>-tetramethyltryptammonium iodide
;
_chemical_name_systematic
;
[2-(5-Methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
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_cell_length_b                   22.657(3)
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_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
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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_diffrn_measured_fraction_theta_max 0.986
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.734
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_diffrn_source_current           30.0
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_diffrn_source_voltage           50.0
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;
(SADABS; Bruker, 2018)
;
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_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.167
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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^)+2.3060P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2243738
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.946
_shelx_hkl_checksum              7948
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