Information card for entry 2105246

Structure parameters

• Formula: C12 H19 N O8
• Calculated formula: C12 H19 N O8
• SMILES: Oc1ccc(cc1)CC[NH3+].[O-]C(=O)[C@@H](O)[C@H](O)C(=O)O.O.Oc1ccc(cc1)CC[NH3+].[O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.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: 7.2647 ± 0.0005 Å
• b: 7.9475 ± 0.0006 Å
• c: 12.5853 ± 0.001 Å
• α: 77.231 ± 0.003°
• β: 85.33 ± 0.005°
• γ: 79.854 ± 0.005°
• Cell volume: 696.89 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0891
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No