Information card for entry 7157827

Structure parameters

• Chemical name: (1R,5R,6R,7S,8aR)-6,7-dihydroxy-5-(hydroxymethyl)-1-pentylhexahydro-3H-oxazolo[3,4-a]pyridin-3-one
• Formula: C13 H23 N O5
• Calculated formula: C13 H23 N O5
• SMILES: O1C(=O)N2[C@H](C[C@H](O)[C@H](O)[C@H]2CO)[C@H]1CCCCC.O1C(=O)N2[C@@H](C[C@@H](O)[C@@H](O)[C@@H]2CO)[C@@H]1CCCCC
• Title of publication: A versatile stereocontrolled synthesis of 2-deoxyiminosugar C-glycosides and their evaluation as glycosidase inhibitors.
• Authors of publication: Lumbroso, Alexandre; Berthonneau, Clément; Beaudet, Isabelle; Quintard, Jean-Paul; Planchat, Aurélien; García-Moreno, M Isabel; Ortiz Mellet, Carmen; Le Grognec, Erwan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1083 - 1099
• a: 4.844 ± 0.006 Å
• b: 7.64 ± 0.02 Å
• c: 18.26 ± 0.02 Å
• α: 91 ± 0.3°
• β: 93.03 ± 0.14°
• γ: 90.89 ± 0.19°
• Cell volume: 675 ± 2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0898
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for significantly intense reflections: 1.68
• Goodness-of-fit parameter for all reflections included in the refinement: 1.62
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No