Information card for entry 2105223

Structure parameters

• Formula: C15 H16 Cl N O3
• Calculated formula: C15 H16 Cl N O3
• SMILES: Clc1c(cccc1)C(=O)[O-].Oc1ccc(cc1)CC[NH3+]
• 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: 11.2539 ± 0.0011 Å
• b: 12.4279 ± 0.001 Å
• c: 11.6172 ± 0.0011 Å
• α: 90°
• β: 116.306 ± 0.012°
• γ: 90°
• Cell volume: 1456.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0875
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No