Information card for entry 4517834

Structure parameters

• Formula: C13 H19 I N2 O
• Calculated formula: C13 H19 I N2 O
• SMILES: [I-].[nH]1cc(c2c(O)cccc12)CC[N+](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: 11.3057 ± 0.0009 Å
• b: 11.237 ± 0.001 Å
• c: 12.7785 ± 0.001 Å
• α: 90°
• β: 113.087 ± 0.002°
• γ: 90°
• Cell volume: 1493.4 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• 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: 0.0574
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No