Information card for entry 4517833

Structure parameters

• Formula: C15 H21 I N2 O2
• Calculated formula: C15 H21 I N2 O2
• SMILES: [I-].O=C(Oc1cccc2[nH]cc(c12)CC[N+](C)(C)C)C
• Title of publication: Active Metabolite of Aeruginascin (4-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyltryptamine): Synthesis, Structure, and Serotonergic Binding Affinity.
• Authors of publication: Chadeayne, Andrew R.; Pham, Duyen N. K.; Reid, Brian G.; Golen, James A.; Manke, David R.
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 27
• Pages of publication: 16940 - 16943
• a: 7.8459 ± 0.0009 Å
• b: 9.8098 ± 0.0012 Å
• c: 11.0823 ± 0.0012 Å
• α: 90°
• β: 101.069 ± 0.003°
• γ: 90°
• Cell volume: 837.1 ± 0.17 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299.05 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No