Information card for entry 2234968

Structure parameters

• Chemical name: (<i>S</i>)-Alanine‒(<i>S</i>)-2-phenoxypropionic acid (1/1)
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: C(=O)([C@H](C)Oc1ccccc1)O.C(=O)([C@H](C)[NH3+])[O-]
• Title of publication: (<i>S</i>)-Alanine‒(<i>S</i>)-2-phenoxypropionic acid (1/1)
• Authors of publication: Amimoto, Kiichi; Nishioka, Yuma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1720
• a: 5.227 ± 0.005 Å
• b: 7.364 ± 0.005 Å
• c: 17.493 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.232 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 670.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0298
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes