Information card for entry 2241254

Structure parameters

• Common name: morpholinium (3,5-dichlorophenoxy)acetate
• Chemical name: Tetrahydro-2<i>H</i>-1,4-oxazin-4-ium (3,5-dichlorophenoxy)acetate
• Formula: C12 H15 Cl2 N O4
• Calculated formula: C12 H15 Cl2 N O4
• SMILES: Clc1cc(OCC(=O)[O-])cc(Cl)c1.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: 5.1733 ± 0.0004 Å
• b: 11.3751 ± 0.001 Å
• c: 11.7808 ± 0.001 Å
• α: 86.904 ± 0.007°
• β: 85.106 ± 0.007°
• γ: 77.936 ± 0.007°
• Cell volume: 675.01 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes