Information card for entry 2243737

Structure parameters

• Common name: Bis(5-methoxy-2,<i>N</i>,<i>N</i>-trimethyltryptammonium) fumarate
• Chemical name: Bis{[2-(5-methoxy-2-methyl-1<i>H</i>-indol-3-yl)ethyl]dimethylazanium} 2<i>E</i>)-but-2-enedioate
• Formula: C16 H22 N2 O3
• Calculated formula: C16 H22 N2 O3
• 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: 7.7368 ± 0.0003 Å
• b: 12.1233 ± 0.0005 Å
• c: 17.5528 ± 0.0008 Å
• α: 90°
• β: 102.154 ± 0.001°
• γ: 90°
• Cell volume: 1609.47 ± 0.12 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes