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_2243509
_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_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          '0.5C15 H21 N2 +, 0.5I -'
_chemical_formula_moiety         '0.5(C15 H21 N2 +), 0.5(I -)'
_chemical_formula_sum            'C7.5 H10.5 I0.5 N'
_chemical_formula_weight         178.12
_chemical_name_common
;
<i>N</i>-Allyl-<i>N</i>,<i>N</i>-dimethyltryptammonium iodide
;
_chemical_name_systematic
'2-(1<i>H</i>-Indol-3-yl)-<i>N</i>,<i>N</i>-dimethyl-<i>N</i>-(prop-2-en-1-yl)azanium iodide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                90
_cell_angle_beta                 94.671(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3471(8)
_cell_length_b                   9.9672(9)
_cell_length_c                   10.9499(11)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    303.22
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.22
_cell_volume                     799.20(14)
_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 0.996
_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  0.0312
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26314
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.736
_diffrn_reflns_theta_min         3.221
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.484
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.29(5)
_refine_ls_extinction_coef       0.056(3)
_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   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3038
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0345P)^2^+0.6140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                2868
_reflns_number_total             3038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2255sup1.cif
_cod_data_source_block           DMALT
_cod_original_formula_sum        'C7.50 H10.50 I0.50 N'
_cod_database_code               2243509
_cod_database_fobs_code          2243509
_shelx_estimated_absorpt_t_min   0.511
_shelx_estimated_absorpt_t_max   0.754
_shelx_hkl_checksum              65245
_shelx_res_checksum              95706