Information card for entry 7213166

Structure parameters

• Common name: Alboatrin
• Formula: C14 H18 O3
• Calculated formula: C14 H18 O3
• SMILES: Oc1cc2O[C@]3(OC[C@H]([C@H]3Cc2c(c1)C)C)C.Oc1cc2O[C@@]3(OC[C@@H]([C@@H]3Cc2c(c1)C)C)C
• Title of publication: Hypophosphite mediated carbon‒carbon bond formation: total synthesis of epialboatrin and structural revision of alboatrin
• Authors of publication: Graham, Stephen R.; Murphy, John A.; Kennedy, Alan R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 21
• Pages of publication: 3071
• a: 8.886 ± 0.004 Å
• b: 13.659 ± 0.006 Å
• c: 10.369 ± 0.006 Å
• α: 90°
• β: 98.05 ± 0.04°
• γ: 90°
• Cell volume: 1246.1 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No