Information card for entry 2243722

Structure parameters

• Chemical name: [2-(4-Acetyloxy-1<i>H</i>-indol-3-yl)ethyl](methyl)prop-2-enylazanium 3-carboxyprop-2-enoate
• Formula: C20 H24 N2 O6
• Calculated formula: C20 H24 N2 O6
• SMILES: O=C(Oc1cccc2[nH]cc(c12)CC[NH+](CC=C)C)C.O=C(O)/C=C/C(=O)[O-]
• Title of publication: Psilacetin derivatives: fumarate salts of the methyl‒ethyl, methyl‒allyl and diallyl variants of the psilocin prodrug
• 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: 101 - 106
• a: 7.9702 ± 0.0004 Å
• b: 14.1788 ± 0.0007 Å
• c: 9.8035 ± 0.0005 Å
• α: 90°
• β: 113.394 ± 0.002°
• γ: 90°
• Cell volume: 1016.8 ± 0.09 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes