Information card for entry 2022454

Structure parameters

• Common name: 5-Methoxytryptammonium chloride
• Chemical name: 2-(5-Methoxy-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride
• Formula: C11 H15 Cl N2 O
• Calculated formula: C11 H15 Cl N2 O
• SMILES: [Cl-].O(c1ccc2[nH]cc(c2c1)CC[NH3+])C
• Title of publication: The crystalline forms of nine hydrochloride salts of substituted tryptamines
• Authors of publication: Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• a: 14.6858 ± 0.0008 Å
• b: 8.3613 ± 0.0004 Å
• c: 9.7878 ± 0.0005 Å
• α: 90°
• β: 102.742 ± 0.002°
• γ: 90°
• Cell volume: 1172.27 ± 0.1 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 K
• Number of distinct elements: 5
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes