Information card for entry 2105237

Structure parameters

• Formula: C12 H15 N O5
• Calculated formula: C12 H15 N O5
• SMILES: Oc1ccc(cc1)CC[NH3+].O=C([O-])/C=C\C(=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: 7.6924 ± 0.0003 Å
• b: 5.6856 ± 0.0002 Å
• c: 27.9377 ± 0.0008 Å
• α: 90°
• β: 103.047 ± 0.002°
• γ: 90°
• Cell volume: 1190.34 ± 0.07 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: 0.057
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No