Quaternary tryptammonium salts: <i>N</i>,<i>N</i>-dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium (DMPT) iodide and <i>N</i>-allyl-<i>N</i>,<i>N</i>-dimethyltryptammonium (DMALT) iodide
Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R.; Acta Crystallographica Section E 76 (2020) 1357–1360; doi:10.1107/S2056989020010014

data_2243508
_publ_section_title
;
 Quaternary tryptammonium salts:
 <i>N</i>,<i>N</i>-dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium (DMPT)
 iodide and <i>N</i>-allyl-<i>N</i>,<i>N</i>-dimethyltryptammonium (DMALT)
 iodide
;
_journal_coeditor_code           ZQ2255
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1357
_journal_page_last               1360
_journal_paper_doi               10.1107/S2056989020010014
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C15 H23 N2 +, I -'
_chemical_formula_moiety         'C15 H23 N2 +, I -'
_chemical_formula_sum            'C15 H23 I N2'
_chemical_formula_weight         358.25
_chemical_name_common
;
<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium iodide
;
_chemical_name_systematic
;
2-(1<i>H</i>-Indol-3-yl)-<i>N</i>,<i>N</i>-dimethyl-<i>N</i>-propylazanium
iodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.184(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4471(6)
_cell_length_b                   9.9016(9)
_cell_length_c                   22.052(2)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      3.20
_cell_volume                     1621.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      303.22
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44530
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.717
_diffrn_reflns_theta_min         3.196
_exptl_absorpt_coefficient_mu    1.962
_exptl_absorpt_correction_T_max  0.5621
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.466
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0068P)^2^+2.2525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                2362
_reflns_number_total             3071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2255sup1.cif
_cod_data_source_block           DMPT
_cod_original_cell_volume        1621.8(2)
_cod_database_code               2243508
_cod_database_fobs_code          2243508
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.799
_shelx_hkl_checksum              3758
_shelx_res_checksum              31628