Information card for entry 2020391

Structure parameters

• Common name: Morpholinium salicylate
• Chemical name: Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium 2-hydroxybenzoate
• Formula: C11 H15 N O4
• Calculated formula: C11 H15 N O4
• SMILES: Oc1c(cccc1)C(=O)[O-].O1CC[NH2+]CC1
• Title of publication: Cyclic heterotetrameric and low-dimensional hydrogen-bonded polymeric structures in the morpholinium salts of ring-substituted benzoic acid analogues
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 105 - 111
• a: 6.7342 ± 0.001 Å
• b: 7.8271 ± 0.001 Å
• c: 10.7822 ± 0.0017 Å
• α: 90°
• β: 96.442 ± 0.013°
• γ: 90°
• Cell volume: 564.73 ± 0.14 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes