Information card for entry 2240774

Structure parameters

• Common name: tryptaminium (3,5-dichlorphenoxy)acetate
• Chemical name: 2-(1<i>H</i>-Indol-3-yl)ethanaminium (3,5-dichlorophenoxy)acetate
• Formula: C18 H18 Cl2 N2 O3
• Calculated formula: C18 H18 Cl2 N2 O3
• SMILES: Clc1cc(OCC(=O)[O-])cc(Cl)c1.[nH]1cc(c2ccccc12)CC[NH3+]
• Title of publication: Crystal structures and hydrogen bonding in the anhydrous tryptaminium salts of the isomeric (2,4-dichlorophenoxy)acetic and (3,5-dichlorophenoxy)acetic acids
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 671 - 674
• a: 9.5154 ± 0.0008 Å
• b: 6.1951 ± 0.0005 Å
• c: 15.3646 ± 0.0009 Å
• α: 90°
• β: 102.579 ± 0.007°
• γ: 90°
• Cell volume: 883.99 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1051
• 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