Information card for entry 1547400

Structure parameters

• Formula: C15 H20 O4
• Calculated formula: C15 H20 O4
• SMILES: O=C1[C@@]2(C(=CC=C([C@]2(O)CCC1)C(=O)OCC)C)C.O=C1[C@]2(C(=CC=C([C@@]2(O)CCC1)C(=O)OCC)C)C
• Title of publication: Construction of Complex 1,3-Cyclohexadienes via Phosphine-Catalyzed (4 + 2) Annulations of δ-Acetoxy Allenoates and Ketones.
• Authors of publication: Zhang, Yuwen; Tong, Xiaofeng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5462 - 5465
• a: 7.3638 ± 0.0016 Å
• b: 8.8975 ± 0.0019 Å
• c: 11.801 ± 0.003 Å
• α: 68.539 ± 0.004°
• β: 84.494 ± 0.004°
• γ: 78.362 ± 0.004°
• Cell volume: 704.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No