Norpsilocin: freebase and fumarate salt
Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R.; Acta Crystallographica Section E 76 (2020) 589–593; doi:10.1107/S2056989020004077

data_2243330
_publ_section_title
;
 Norpsilocin: freebase and fumarate salt
;
_journal_coeditor_code           PK2623
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              589
_journal_page_last               593
_journal_paper_doi               10.1107/S2056989020004077
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C11 H14 N2 O'
_chemical_formula_sum            'C11 H14 N2 O'
_chemical_formula_weight         190.24
_chemical_name_common
;
4-Hydroxy-<i>N</i>-methyltryptamine
;
_chemical_name_systematic
;
3-[2-(Methylamino)ethyl]-1<i>H</i>-indol-4-ol
;
_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 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
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_cell_length_c                   12.144(2)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.87
_cell_volume                     992.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
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APEX3 (Bruker, 2018)
;
_computing_data_reduction
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SAINT (Bruker, 2018)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
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_computing_structure_refinement
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SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0104
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35681
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.134
_diffrn_reflns_theta_min         3.188
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7164
_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_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     171
_refine_ls_number_reflns         1955
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0500P)^2^+0.2586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1687
_reflns_number_total             1955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2623sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        993.0(3)
_cod_database_code               2243330
_cod_database_fobs_code          2243330
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              14745
_shelx_res_checksum              57693