Information card for entry 4020338

Structure parameters

• Formula: C9 H12 O2
• Calculated formula: C9 H12 O2
• SMILES: O1C[C@H]2C=C[C@H](C[C@@H]2C1=O)C.O1C[C@@H]2C=C[C@@H](C[C@H]2C1=O)C
• 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: 15.4862 ± 0.0017 Å
• b: 8.2197 ± 0.0009 Å
• c: 12.8638 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1637.5 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No