The methanol and ethanol solvates of 4-glutarato-<i>N</i>,<i>N</i>-diisopropyltryptamine
Naeem, Marilyn; Bauer, Barbara E.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022009094

data_2244175
_publ_section_title
;
 The methanol and ethanol solvates of
 4-glutarato-<i>N</i>,<i>N</i>-diisopropyltryptamine
;
_journal_coeditor_code           ZN2023
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022009094
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C21 H30 N2 O4, C2 H6 O'
_chemical_formula_moiety         'C21 H30 N2 O4, C2 H6 O'
_chemical_formula_sum            'C23 H36 N2 O5'
_chemical_formula_weight         420.54
_chemical_name_systematic
'5-[(3-{2-[Bis(propan-2-yl)azaniumyl]ethyl}-1<i>H</i>-indol-4-yl)oxy]-5-oxopentanoate ethanol monosolvate'
_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 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   8.0087(12)
_cell_length_b                   13.7968(17)
_cell_length_c                   21.878(3)
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.54
_cell_volume                     2417.2(6)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
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SAINT (Bruker, 2021)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
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_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_full 0.999
_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
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37412
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_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_min         2.543
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+1.2353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                3038
_reflns_number_total             4461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2023sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        2417.2(5)
_cod_database_code               2244175
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              46931
_shelx_res_checksum              41801
_cod_database_fobs_code 2244175