Information card for entry 7152255

Structure parameters

• Formula: C25 H28 O5
• Calculated formula: C25 H28 O5
• SMILES: O1[C@H]([C@@H](C[C@@H]([C@H]1c1ccc(C(=O)OC)cc1)C(=C)C)C(=O)OCC)c1ccccc1.O1[C@@H]([C@H](C[C@H]([C@@H]1c1ccc(C(=O)OC)cc1)C(=C)C)C(=O)OCC)c1ccccc1
• Title of publication: Synthesis of 2,3,5,6-tetrasubstituted tetrahydropyrans via (3,5)-oxonium-ene reaction.
• Authors of publication: Saha, Pipas; Bhunia, Anup; Saikia, Anil K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2470 - 2481
• a: 12.0752 ± 0.0003 Å
• b: 15.397 ± 0.0004 Å
• c: 12.4647 ± 0.0003 Å
• α: 90°
• β: 104.391 ± 0.001°
• γ: 90°
• Cell volume: 2244.74 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0759
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No