N-Cyclohexyltryptamine: freebase, bromide and fumarate
Naeem, Marilyn; Le, Alexander N.; Bauer, Barbara E.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 752–756; doi:10.1107/S2056989023006217

data_2022827
_publ_section_title
;
 N-Cyclohexyltryptamine: freebase, bromide and fumarate
;
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              752
_journal_page_last               756
_journal_paper_doi               10.1107/S2056989023006217
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C16 H23 N2 +, Br -'
_chemical_formula_moiety         'C16 H23 N2 +, Br -'
_chemical_formula_sum            'C16 H23 Br N2'
_chemical_formula_weight         323.27
_chemical_name_common
;
<i>N</i>-Cyclohexyltryptammonium bromide
;
_chemical_name_systematic
;
<i>N</i>-[2-(1<i>H</i>-Indol-3-yl)ethyl]cyclohexanaminium bromide
;
_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
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.406(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5584(6)
_cell_length_b                   7.9266(5)
_cell_length_c                   19.4507(13)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.78
_cell_volume                     1626.44(18)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.996
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46579
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_min         3.215
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.224
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0445
_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^)+4.8013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                2978
_reflns_number_total             3320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2070sup1.cif
_cod_data_source_block           II
_cod_database_code               2022827
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              66228
_shelx_res_checksum              33780
_cod_database_fobs_code 2022827