Information card for entry 1545955

Structure parameters

• Formula: C22 H22 O6
• Calculated formula: C22 H22 O6
• SMILES: O1[C@H]([C@H]2C(=O)Oc3c([C@H]2C[C@H]1CC(=O)OC)ccc(OC)c3)c1ccccc1
• Title of publication: Enantioselective Synthesis of 4H-Pyran via Amine-Catalyzed Formal (3 + 3) Annulation of δ-Acetoxy Allenoate.
• Authors of publication: Zhou, Weiping; Ni, Chunjie; Chen, Jiangfei; Wang, Dong; Tong, Xiaofeng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1890 - 1893
• a: 5.521 ± 0.003 Å
• b: 17.785 ± 0.008 Å
• c: 9.852 ± 0.005 Å
• α: 90°
• β: 91.837 ± 0.009°
• γ: 90°
• Cell volume: 966.9 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1601
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No