Information card for entry 2241252

Structure parameters

• Common name: morpholinium phenoxyacetate
• Chemical name: Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium phenoxyacetate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: O(c1ccccc1)CC(=O)[O-].O1CC[NH2+]CC1
• Title of publication: Crystal structures and hydrogen bonding in the morpholinium salts of four phenoxyacetic acid analogues
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1392 - 1396
• a: 5.7079 ± 0.0005 Å
• b: 9.7735 ± 0.0009 Å
• c: 11.3586 ± 0.001 Å
• α: 78.277 ± 0.007°
• β: 86.171 ± 0.007°
• γ: 77.512 ± 0.007°
• Cell volume: 605.58 ± 0.1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.0702
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes