Information card for entry 7159944

Structure parameters

• Common name: (+)-Asperilactone B monohydrate
• Chemical name: 3,6-Anhydro–2,8-dideoxy-D-glycero-D-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
• Journal volume: 22
• Journal issue: 24
• Pages of publication: 4864 - 4867
• a: 16.4932 ± 0.0006 Å
• b: 6.85772 ± 0.00019 Å
• c: 8.9304 ± 0.0003 Å
• α: 90°
• β: 104.86 ± 0.003°
• γ: 90°
• Cell volume: 976.3 ± 0.06 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: 0.0362
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No