Information card for entry 1506234

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: c1(ccccc1)[C@H]1C[C@@H]([C@@H](CO1)C=C)O.c1(ccccc1)[C@@H]1C[C@H]([C@H](CO1)C=C)O
• Title of publication: Stereoselective synthesis of 2,4,5-trisubstituted tetrahydropyrans using an intramolecular allylation strategy.
• Authors of publication: Jervis, Peter J.; Kariuki, Benson M.; Cox, Liam R.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4649 - 4652
• a: 11.2356 ± 0.0003 Å
• b: 5.4389 ± 0.0002 Å
• c: 19.1892 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.64 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No