Information card for entry 1544256

Structure parameters

• Chemical name: (<i>S</i>)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
• Formula: C10 H15 N O3
• Calculated formula: C10 H15 N O3
• SMILES: C[C@@]([NH3+])(C(=O)[O-])Cc1ccccc1.O
• Title of publication: (<i>S</i>)-2-Azaniumyl-2-methyl-3-phenylpropanoate monohydrate
• Authors of publication: Fujii, Isao
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161516
• a: 6.1146 ± 0.0009 Å
• b: 28.3272 ± 0.001 Å
• c: 5.9614 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1032.6 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes