Information card for entry 2243467

Structure parameters

• Common name: <i>N</i>-Allyl-<i>N</i>-methyltryptammonium (MALT) hydrofumarate
• Chemical name: [2-(1<i>H</i>-Indol-3-yl)ethyl](methyl)(prop-2-en-1-yl)azanium 3-carboxyprop-2-enoate
• Formula: C18 H22 N2 O4
• Calculated formula: C18 H22 N2 O4
• SMILES: [O-]C(=O)/C=C/C(=O)O.[nH]1cc(c2c1cccc2)CC[NH+](CC=C)C
• Title of publication: DMT analogues: <i>N</i>-ethyl-<i>N</i>-propyltryptamine and <i>N</i>-allyl-<i>N</i>-methytryptamine as their hydrofumarate salts
• Authors of publication: Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1201 - 1205
• a: 7.9845 ± 0.0007 Å
• b: 8.5641 ± 0.0006 Å
• c: 25.649 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1753.9 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes