Information card for entry 2243508

Structure parameters

• Common name: <i>N</i>,<i>N</i>-Dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium iodide
• Chemical name: 2-(1<i>H</i>-Indol-3-yl)-<i>N</i>,<i>N</i>-dimethyl-<i>N</i>-propylazanium iodide
• Formula: C15 H23 I N2
• Calculated formula: C15 H23 I N2
• SMILES: [I-].[nH]1cc(c2c1cccc2)CC[N+](CCC)(C)C
• Title of publication: Quaternary tryptammonium salts: <i>N</i>,<i>N</i>-dimethyl-<i>N</i>-<i>n</i>-propyltryptammonium (DMPT) iodide and <i>N</i>-allyl-<i>N</i>,<i>N</i>-dimethyltryptammonium (DMALT) iodide
• Authors of publication: Chadeayne, Andrew R.; Pham, Duyen N. K.; Golen, James A.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1357 - 1360
• a: 7.4471 ± 0.0006 Å
• b: 9.9016 ± 0.0009 Å
• c: 22.052 ± 0.002 Å
• α: 90°
• β: 94.184 ± 0.003°
• γ: 90°
• Cell volume: 1621.7 ± 0.2 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303.22 K
• Number of distinct elements: 4
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes