Information card for entry 7158797

Structure parameters

• Formula: C8 H11 N O5
• Calculated formula: C8 H11 N O5
• SMILES: C([C@H]([C@H]1C=C(C(=O)O1)NC(=O)C)O)O
• Title of publication: Haber-independent, asymmetric synthesis of the marine alkaloid epi-leptosphaerin from a chitin-derived chiral pool synthon
• Authors of publication: Sperry, Jonathan; Lau, Michelle; Neville, Jessica; Söhnel, Tilo
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 6.0853 ± 0.0002 Å
• b: 6.9127 ± 0.0002 Å
• c: 21.3235 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 896.99 ± 0.04 ų
• Cell temperature: 100 ± 0.3 K
• Ambient diffraction temperature: 100 ± 0.3 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: 0.0307
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No