Information card for entry 2244174

Structure parameters

• Chemical name: 5-[(3-{2-[Bis(propan-2-yl)azaniumyl]ethyl}-1<i>H</i>-indol-4-yl)oxy]-5-oxopentanoate methanol monosolvate
• Formula: C22 H34 N2 O5
• Calculated formula: C22 H34 N2 O5
• SMILES: O(c1cccc2[nH]cc(c12)CC[NH+](C(C)C)C(C)C)C(=O)CCCC(=O)[O-].OC
• Title of publication: The methanol and ethanol solvates of 4-glutarato-<i>N</i>,<i>N</i>-diisopropyltryptamine
• Authors of publication: Naeem, Marilyn; Bauer, Barbara E.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 7.9531 ± 0.0005 Å
• b: 13.4224 ± 0.0007 Å
• c: 21.2015 ± 0.0011 Å
• α: 90°
• β: 92.484 ± 0.002°
• γ: 90°
• Cell volume: 2261.1 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes