Information card for entry 4030004

Structure parameters

• Formula: C9 H8 O4
• Calculated formula: C9 H8 O4
• SMILES: O1[C@]2(C(=O)C=C1)C(=O)OC[C@H]2C=C.O1[C@@]2(C(=O)C=C1)C(=O)OC[C@@H]2C=C
• Title of publication: Intramolecular oxonium ylide formation-[2,3] sigmatropic rearrangement of diazocarbonyl-substituted cyclic unsaturated acetals: a formal synthesis of hyperolactone C.
• Authors of publication: Hodgson, David M.; Man, Stanislav; Powell, Kimberley J.; Perko, Ziga; Zeng, Minxiang; Moreno-Clavijo, Elena; Thompson, Amber L.; Moore, Michael D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9728 - 9734
• a: 6.4801 ± 0.0002 Å
• b: 7.5911 ± 0.0002 Å
• c: 9.3705 ± 0.0003 Å
• α: 89.089 ± 0.002°
• β: 85.416 ± 0.002°
• γ: 66.739 ± 0.003°
• Cell volume: 422.06 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for all reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0024
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No