Information card for entry 1559576

Structure parameters

• Common name: 4-Hydroxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptammonium chloride
• Chemical name: <i>N</i>-[2-(4-Hydroxy-1<i>H</i>-indol-3-yl)ethyl]-<i>N</i>-propylpropan-1-aminium chloride
• Formula: C16 H25 Cl N2 O
• Calculated formula: C16 H25 Cl N2 O
• SMILES: [Cl-].[nH]1cc(c2c(O)cccc12)CC[NH+](CCC)CCC
• Title of publication: The hydrochloride salt of 4-hydroxy-<i>N</i>,<i>N</i>-di-<i>n</i>-propyltryptamine (4-HO-DPT)
• Authors of publication: Sammeta, Vamshikrishna Reddy; Rasapalli, Sivappa; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 11
• Pages of publication: x201546
• a: 7.86 ± 0.003 Å
• b: 10.439 ± 0.004 Å
• c: 11.713 ± 0.005 Å
• α: 76.236 ± 0.014°
• β: 73.653 ± 0.013°
• γ: 68.852 ± 0.012°
• Cell volume: 850.1 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes