5-Methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine (5-MeO-DPT): freebase and fumarate
Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.; Acta Crystallographica Section E 77 (2021) 522–526; doi:10.1107/S2056989021003753

data_2243807
_publ_section_title
;
 5-Methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine (5-MeO-DPT):
 freebase and fumarate
;
_journal_coeditor_code           ZQ2261
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              522
_journal_page_last               526
_journal_paper_doi               10.1107/S2056989021003753
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C17 H26 N2 O'
_chemical_formula_moiety         'C17 H26 N2 O'
_chemical_formula_sum            'C17 H26 N2 O'
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_chemical_name_common
;
5-Methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine
;
_chemical_name_systematic
<i>N</i>-[2-(5-Methoxy-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>-propylpropan-1-amine
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
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;
SAINT (Bruker, 2018)
;
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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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_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_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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;
SHELXL2018 (Sheldrick, 2015b)
;
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.3694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                2466
_reflns_number_total             3035
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           umd2187e_a
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_cod_database_fobs_code          2243807
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              5158
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