Information card for entry 7155325

Structure parameters

• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: C[C@@H]1C[C@H]2C(=C(C(CC2)(C)C)O)C(=O)O1.C[C@H]1C[C@@H]2C(=C(C(CC2)(C)C)O)C(=O)O1
• Title of publication: Acid-catalysed intramolecular addition of β-ketoesters to 1,3-dienes.
• Authors of publication: Vayer, Marie; Fang, Weizhen; Guillot, Régis; Bezzenine-Lafollée, Sophie; Bour, Christophe; Gandon, Vincent
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 584 - 588
• a: 7.3024 ± 0.0006 Å
• b: 8.6519 ± 0.0008 Å
• c: 8.9513 ± 0.0006 Å
• α: 77.266 ± 0.002°
• β: 86.338 ± 0.002°
• γ: 88.215 ± 0.002°
• Cell volume: 550.42 ± 0.08 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0661
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No