Information card for entry 2019147

Structure parameters

• Common name: Serotonin adipate
• Chemical name: 2-(5-Hydroxy-1<i>H</i>-indol-3-yl)ethanaminium 3-carboxypropanoate
• Formula: C16 H22 N2 O5
• Calculated formula: C16 H22 N2 O5
• SMILES: [NH3+]CCc1c2cc(O)ccc2[nH]c1.OC(=O)CCCCC(=O)[O-]
• Title of publication: A new structure of a serotonin salt: comparison and conformational analysis of all known serotonin complexes
• Authors of publication: Rychkov, Denis; Boldyreva, Elena V.; Tumanov, Nikolay A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1055 - 1061
• a: 7.1582 ± 0.0003 Å
• b: 10.5984 ± 0.0007 Å
• c: 12.1715 ± 0.0007 Å
• α: 113.202 ± 0.006°
• β: 101.233 ± 0.004°
• γ: 98.045 ± 0.004°
• Cell volume: 808.05 ± 0.09 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes