Information card for entry 7159852

Structure parameters

• Chemical name: 3,4,5-Trihydroxy-6-(hydroxymethyl)-1-(3-hydroxypropanoyl)piperidin-2-one
• Formula: C9 H15 N O7
• Calculated formula: C9 H15 N O7
• SMILES: O(C(=O)CCO)C[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O
• Title of publication: Expanding the scope of the successive ring expansion strategy for macrocycle and medium-sized ring synthesis: unreactive and reactive lactams.
• Authors of publication: Yang, Zhongzhen; Arnoux, Marion; Hazelard, Damien; Hughes, Owen R.; Nabarro, Joe; Whitwood, Adrian C.; Fascione, Martin A.; Spicer, Christopher D.; Compain, Philippe; Unsworth, William P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 15
• Pages of publication: 2985 - 2991
• a: 5.16094 ± 0.00017 Å
• b: 12.6912 ± 0.0004 Å
• c: 8.2512 ± 0.0003 Å
• α: 90°
• β: 92.987 ± 0.003°
• γ: 90°
• Cell volume: 539.71 ± 0.03 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0326
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No