Information card for entry 4026092

Structure parameters

• Formula: C18 H24 O8
• Calculated formula: C18 H24 O8
• SMILES: O1[C@@H]2[C@H]3OC(O[C@H]3C(=O)C[C@@H]2[C@H]2C(=O)[C@@H]3OC(O[C@@H]3[C@H]([C@@H]12)O)(C)C)(C)C.O1[C@H]2[C@@H]3OC(O[C@@H]3C(=O)C[C@H]2[C@@H]2C(=O)[C@H]3OC(O[C@H]3[C@@H]([C@H]12)O)(C)C)(C)C
• Title of publication: (\±)-trans,cis-4-Hydroxy-5,6-di-O-isopropylidenecyclohex-2-ene-1-one: Synthesis and Facile Dimerization to Decahydrodibenzofurans
• Authors of publication: Victoria L. Paddock; Robert J. Phipps; Almudena Conde-Angulo; Araceli Blanco-Martin; Carles Giró-Mañas; Laetitia J. Martin; Andrew J. P. White; Alan C. Spivey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1483 - 1486
• a: 13.3473 ± 0.001 Å
• b: 14.7931 ± 0.0014 Å
• c: 17.9988 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3553.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54248 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No