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_2243808
_publ_section_title
;
 5-Methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine (5-MeO-DPT):
 freebase and fumarate
;
_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 H27 N2 O +, 0.5C4 H2 O4 2-'
_chemical_formula_moiety         'C17 H27 N2 O +, 0.5(C4 H2 O4 2-)'
_chemical_formula_sum            'C19 H28 N2 O3'
_chemical_formula_weight         332.43
_chemical_name_common
;
Bis(5-methoxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptammonium) fumarate
;
_chemical_name_systematic
'Bis{<i>N</i>-[2-(5-methoxy-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>-propylpropan-1-aminium}; but-2-enedioate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
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_cell_length_a                   9.2956(6)
_cell_length_b                   9.4443(6)
_cell_length_c                   12.7427(8)
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.61
_cell_volume                     943.06(11)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
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_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_min         2.608
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
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_exptl_absorpt_correction_T_min  0.7218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       BLOCK
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_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.151
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0652P)^2^+0.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                3006
_reflns_number_total             3565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2261sup1.cif
_cod_data_source_block           umd2188f_a
_cod_database_code               2243808
_cod_database_fobs_code          2243808
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              58547
_shelx_res_checksum              6897