Information card for entry 2105241

Structure parameters

• Formula: C22 H36 N2 O8
• Calculated formula: C22 H36 N2 O8
• SMILES: c1(ccc(O)cc1)CC[NH3+].C(=O)([O-])CCCCC(=O)[O-].O.c1(ccc(cc1)O)CC[NH3+].O
• Title of publication: 42 salt forms of tyramine: structural comparison and the occurrence of hydrate formation
• Authors of publication: Briggs, Naomi E. B.; Kennedy, Alan R.; Morrison, Catriona A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: 453 - 464
• a: 8.6247 ± 0.0003 Å
• b: 15.1897 ± 0.0006 Å
• c: 8.7588 ± 0.0003 Å
• α: 90°
• β: 93.826 ± 0.003°
• γ: 90°
• Cell volume: 1144.9 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0479
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No