Information card for entry 4020339

Structure parameters

• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: O1C(=O)[C@H]2[C@@H]([C@@H](C=C[C@@H]2C1)C(C)C)C(=O)OC.O1C(=O)[C@@H]2[C@H]([C@H](C=C[C@H]2C1)C(C)C)C(=O)OC
• Title of publication: Intramolecular Diels-Alder Reactions of Ester Linked 1,3,8-Nonatrienes
• Authors of publication: Tory N. Cayzer; Michael N. Paddon-Row; Damian Moran; Alan D. Payne; Michael S. Sherburn; Peter Turner
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 5561 - 5570
• a: 12.481 ± 0.005 Å
• b: 7.817 ± 0.003 Å
• c: 12.573 ± 0.005 Å
• α: 90°
• β: 98.844 ± 0.007°
• γ: 90°
• Cell volume: 1212.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No