Information card for entry 7152728

Structure parameters

• Common name: 6A
• Formula: C18 H26 O9
• Calculated formula: C18 H26 O9
• SMILES: O1C2(OCC1)[C@H](CC(=O)[C@H](CCC(=O)OCC)C2)C(C(=O)OC)C(=O)OC
• Title of publication: Organocatalytic dynamic kinetic resolution via conjugate addition: synthesis of chiral trans-2,5-dialkylcyclohexanones.
• Authors of publication: Pandey, Ganesh; Adate, Priyanka A.; Puranik, Vedavati G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 41
• Pages of publication: 8260 - 8267
• a: 7.1862 ± 0.0007 Å
• b: 11.0958 ± 0.0013 Å
• c: 11.8947 ± 0.0011 Å
• α: 90°
• β: 104.528 ± 0.01°
• γ: 90°
• Cell volume: 918.12 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No