Structural characterization and comparative analysis of polymorphic forms of psilocin (4-hydroxy-N,N-dimethyltryptamine)
Zeller, Matthias; Parent, Stephan; Schultheiss, Nate; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024004201

data_2023126
_publ_section_title
;
 Structural characterization and comparative analysis of polymorphic forms
 of psilocin (4-hydroxy-N,N-dimethyltryptamine)
;
_journal_coeditor_code           HB8096
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024004201
_journal_volume                  80
_journal_year                    2024
_chemical_formula_moiety         'C12 H16 N2 O'
_chemical_formula_sum            'C12 H16 N2 O'
_chemical_formula_weight         204.27
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90.807(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6228(5)
_cell_length_b                   8.4984(4)
_cell_length_c                   12.5073(5)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    300(2)
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_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2020)
;
_computing_data_collection
;
Apex4 v2022.10-0 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2020)
;
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_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b),
<i>ShelXle</i> Rev1580 (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution    'isomorphous replacement'
_diffrn_ambient_temperature      300(2)
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_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
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_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       13
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_min         2.898
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.078
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_exptl_absorpt_process_details
;
(SADABS 2016/2; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+0.1036P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Form_I_300K
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_cod_database_code               2023126
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_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              23871
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