Information card for entry 2022456

Structure parameters

• Common name: 5-Chlorotryptammonium chloride
• Chemical name: 2-(5-Chloro-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride
• Formula: C10 H12 Cl2 N2
• Calculated formula: C10 H12 Cl2 N2
• SMILES: Clc1ccc2[nH]cc(c2c1)CC[NH3+].[Cl-]
• 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: 14.703 ± 0.0009 Å
• b: 8.6058 ± 0.0005 Å
• c: 9.4141 ± 0.0005 Å
• α: 90°
• β: 106.45 ± 0.002°
• γ: 90°
• Cell volume: 1142.42 ± 0.11 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297.15 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: 0.0501
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes