Information card for entry 1545307

Structure parameters

• Chemical name: 3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate
• Formula: C10 H15 N O5
• Calculated formula: C10 H15 N O5
• SMILES: [O-]C(=O)[C@H]([NH2+]Cc1ccc(O)cc1)CO.O
• Title of publication: 3-Hydroxy-2-[(4-hydroxybenzyl)azaniumyl]propanoate monohydrate
• Authors of publication: Gao, Min; Lu, Li-Ping
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170271
• a: 5.514 ± 0.0011 Å
• b: 12.418 ± 0.003 Å
• c: 15.372 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1052.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.72 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes