Information card for entry 1519848

Structure parameters

• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O1[C@@]23[C@@H](CC(=O)C[C@H]2C)C(=O)C[C@H]1C=C3.O1[C@]23[C@H](CC(=O)C[C@@H]2C)C(=O)C[C@@H]1C=C3
• Title of publication: Synthesis of the Tricyclic Ring Structure of Daphnanes via Intramolecular [4 + 3] Cycloaddition/SmI2-Pinacol Coupling.
• Authors of publication: Hassan, Ahmed H. E.; Lee, Jae Kyun; Pae, Ae Nim; Min, Sun-Joon; Cho, Yong Seo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2672 - 2675
• a: 8.8887 ± 0.0009 Å
• b: 18.4179 ± 0.0018 Å
• c: 6.9957 ± 0.0007 Å
• α: 90°
• β: 115.638 ± 0.002°
• γ: 90°
• Cell volume: 1032.52 ± 0.18 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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 significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No