Information card for entry 7159947

Structure parameters

• Formula: C8 H12 O5
• Calculated formula: C8 H12 O5
• Title of publication: First total synthesis of asperilactone B. Revision of absolute stereochemistry of asperilactones B and C.
• Authors of publication: Djokić, Sanja; Benedeković, Goran; Kesić, Jelena; Rodić, Marko V; Popsavin, Mirjana; Popsavin, Velimir; Francuz, Jovana
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 8.5474 ± 0.0005 Å
• b: 5.4514 ± 0.0003 Å
• c: 9.7185 ± 0.0006 Å
• α: 90°
• β: 109.269 ± 0.007°
• γ: 90°
• Cell volume: 427.47 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No