Information card for entry 2105236

Structure parameters

• Formula: C15 H16 N2 O5
• Calculated formula: C15 H16 N2 O5
• SMILES: Oc1ccc(cc1)CC[NH3+].[O-]C(=O)c1ccc(N(=O)=O)cc1
• 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: 7.0796 ± 0.001 Å
• b: 6.1784 ± 0.0014 Å
• c: 67.751 ± 0.007 Å
• α: 90°
• β: 92.518 ± 0.006°
• γ: 90°
• Cell volume: 2960.6 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2664
• Weighted residual factors for all reflections included in the refinement: 0.3083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No