Information card for entry 4034729

Structure parameters

• Formula: C28 H30 O6
• Calculated formula: C28 H30 O6
• SMILES: O1[C@@H](C2=C3[C@H]([C@H](O[C@H]2CC1)c1ccc(cc1)C(=O)OC)CCCC3)c1ccc(C(=O)OC)cc1.O1[C@H](C2=C3[C@@H]([C@@H](O[C@@H]2CC1)c1ccc(cc1)C(=O)OC)CCCC3)c1ccc(C(=O)OC)cc1
• Title of publication: Regio- and Diastereoselective Synthesis of Dihydropyrans and Pyranopyrans via Oxonium-Ene Reaction of β-Allenols and Aldehydes.
• Authors of publication: Devi, Ngangbam Renubala; Sultana, Sabera; Borah, Madhurjya; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 24
• Pages of publication: 14987 - 14998
• a: 12.2759 ± 0.0007 Å
• b: 11.3397 ± 0.0006 Å
• c: 17.9816 ± 0.001 Å
• α: 90°
• β: 103.251 ± 0.003°
• γ: 90°
• Cell volume: 2436.5 ± 0.2 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: 0.0703
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No