Information card for entry 7213444

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: O[C@@H](C/C=C/c1ccccc1)[C@@H](O)c1ccc(OC)cc1
• Title of publication: The chemistry of lithiated phosphine oxides: the stereoselective synthesis of alkene-4,5-diols
• Authors of publication: Boesen, Thomas; Feeder, Neil; Eastgate, Martin D.; Fox, David J.; Medlock, Jonathan A.; Tyzack, Charles R.; Warren, Stuart
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 118
• a: 11.362 ± 0.001 Å
• b: 4.873 ± 0.0005 Å
• c: 13.98 ± 0.0008 Å
• α: 90°
• β: 100.937 ± 0.006°
• γ: 90°
• Cell volume: 759.97 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.1003
• Weighted residual factors for significantly intense reflections: 0.0932
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No