Information card for entry 2105225

Structure parameters

• Formula: C15 H16 N2 O5
• Calculated formula: C15 H16 N2 O5
• SMILES: Oc1ccc(cc1)CC[NH3+].O=C([O-])c1c(N(=O)=O)cccc1
• 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: 47.614 ± 0.006 Å
• b: 5.1616 ± 0.0005 Å
• c: 25.552 ± 0.002 Å
• α: 90°
• β: 96.136 ± 0.011°
• γ: 90°
• Cell volume: 6243.8 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No