Information card for entry 1520347

Structure parameters

• Formula: C14 H17 N O8
• Calculated formula: C14 H17 N O8
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)NC(=O)c1ccccc1C(=O)O)O
• Title of publication: N-((2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-3-yl)- phthalamic acid
• Authors of publication: Tizzard, Graham J.; Hursthouse, Michael B.; Croft, Anna K.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 871
• a: 4.755 ± 0.0001 Å
• b: 12.4624 ± 0.0003 Å
• c: 24.784 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1468.67 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No