Information card for entry 4025783

Structure parameters

• Formula: C18 H22 O6
• Calculated formula: C18 H22 O6
• SMILES: O=C1C[C@@H](C([C@H](C1)C)(C(=O)OC)C(=O)OC)c1ccc(OC)cc1.O=C1C[C@H](C([C@@H](C1)C)(C(=O)OC)C(=O)OC)c1ccc(OC)cc1
• Title of publication: Stereoselective Synthesis of Cyclohexanones via Phase Transfer Catalyzed Double Addition of Nucleophiles to Divinyl Ketones.
• Authors of publication: Andrew C. Silvanus; Benjamin J. Groombridge; Benjamin I. Andrews; Gabriele Kociok-Köhn; David R. Carbery
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7491 - 7493
• a: 6.5148 ± 0.0001 Å
• b: 17.4318 ± 0.0002 Å
• c: 15.1755 ± 0.0002 Å
• α: 90°
• β: 101.873 ± 0.001°
• γ: 90°
• Cell volume: 1686.53 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No