Information card for entry 2022453

Structure parameters

• Common name: 2-Methyl-1-phenyltryptammonium chloride
• Chemical name: 2-(2-Methyl-1-phenyl-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride
• Formula: C17 H19 Cl N2
• Calculated formula: C17 H19 Cl N2
• SMILES: [Cl-].n1(c(c(c2c1cccc2)CC[NH3+])C)c1ccccc1
• 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: 10.399 ± 0.0006 Å
• b: 16.3016 ± 0.001 Å
• c: 37.091 ± 0.002 Å
• α: 90°
• β: 97.963 ± 0.002°
• γ: 90°
• Cell volume: 6227.1 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes