Information card for entry 2236448

Structure parameters

• Common name: (3<i>R</i>,4<i>R</i>,5<i>R</i>)-1-(2-carboxyethyl)-3,4-dihydroxy-5- hydroxymethyl-<i>L</i>-proline
• Chemical name: <i>N</i>-(2-Carboxyethyl)-2,5-dideoxy-2,5-imino-<i>D</i>-mannonic acid
• Formula: C9 H15 N O7
• Calculated formula: C9 H15 N O7
• SMILES: O[C@H]1[C@H](O)[C@H]([NH+]([C@@H]1C(=O)[O-])CCC(=O)O)CO
• Title of publication: <i>N</i>-(2-Carboxyethyl)-2,5-dideoxy-2,5-imino-<small>D</small>-mannonic acid [(3<i>R</i>,4<i>R</i>,5<i>R</i>)-1-(2-carboxyethyl)-3,4-dihydroxy-5-hydroxymethyl-<small>L</small>-proline]
• Authors of publication: Edgeley, David S.; Martínez, R. Fernando; Jenkinson, Sarah F.; Nash, Robert J.; Fleet, George W. J.; Thompson, Amber L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2865 - o2866
• a: 8.5242 ± 0.0001 Å
• b: 8.5707 ± 0.0001 Å
• c: 14.3585 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1049.01 ± 0.03 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.0259
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for all reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes