Information card for entry 4025592

Structure parameters

• Common name: (1S,5S,2E)-1-Cyclohexyl-7-phenylhept-2-ene-1,5-diol
• Formula: C19 H28 O2
• Calculated formula: C19 H28 O2
• SMILES: O[C@@H](CCc1ccccc1)C/C=C/[C@@H](O)C1CCCCC1
• Title of publication: Palladium-Catalyzed Synthesis of Enantiomerically Pure α-Substituted Allylboronic Esters and Their Addition to Aldehydes
• Authors of publication: Enrique Fernández; Jörg Pietruszka; Wolfgang Frey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5580 - 5589
• a: 6.149 ± 0.003 Å
• b: 9.052 ± 0.003 Å
• c: 30.88 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1678
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No