Information card for entry 7159945

Structure parameters

• Common name: (-)-Asperilactone B monohydrate
• Chemical name: 3,6-Anhydro-2,8-dideoxy-L-glycero-L-ido-octono-1,4-lactone monohydrate
• Formula: C8 H14 O6
• Calculated formula: C8 H14 O6
• 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: 16.5089 ± 0.0003 Å
• b: 6.8583 ± 0.00011 Å
• c: 8.9344 ± 0.00019 Å
• α: 90°
• β: 104.846 ± 0.002°
• γ: 90°
• Cell volume: 977.81 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0919
• 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: Yes
• Has Fobs: No