Information card for entry 4032395

Structure parameters

• Formula: C17 H20 O4
• Calculated formula: C17 H20 O4
• SMILES: O1[C@@H](C[C@@H](CC1)c1ccc(OC)c(OC)c1)c1occc1.O1[C@H](C[C@H](CC1)c1ccc(OC)c(OC)c1)c1occc1
• Title of publication: Furanyl Cyclic Ethers: Single and Double Diastereoselectivity in the Synthesis of 2,4-Di and 2,4,5-Trisubstituted Tetrahydropyrans.
• Authors of publication: Cooper, Dennis A.; Robbins, Emma; Tizzard, Graham J.; Coles, Simon J.; O'Brien, Matthew
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 7
• Pages of publication: 3441 - 3455
• a: 8.6678 ± 0.0017 Å
• b: 19.551 ± 0.003 Å
• c: 9.4202 ± 0.0017 Å
• α: 90°
• β: 111.01 ± 0.003°
• γ: 90°
• Cell volume: 1490.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No