Information card for entry 2243739

Structure parameters

• Common name: 5-Methoxy-2,<i>N</i>,<i>N</i>,<i>N</i>-tetramethyltryptammonium iodide monohydrate
• Chemical name: [2-(5-Methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]trimethylazanium iodide monohydrate
• Formula: C15 H25 I N2 O2
• Calculated formula: C15 H25 I N2 O2
• SMILES: [I-].O(c1ccc2[nH]c(c(c2c1)CC[N+](C)(C)C)C)C.O
• Title of publication: 2,5-Dimethylbufotenine and 2,5-dimethylbufotenidine: novel derivatives of natural tryptamines found in <i>Bufo alvarius</i> toads
• Authors of publication: Pham, Duyen N. K.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 2
• Pages of publication: 190 - 194
• a: 10.9091 ± 0.001 Å
• b: 14.091 ± 0.0011 Å
• c: 11.4029 ± 0.001 Å
• α: 90°
• β: 100.338 ± 0.003°
• γ: 90°
• Cell volume: 1724.4 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 5
• 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: 0.0243
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes