Information card for entry 4020342

Structure parameters

• Formula: C9 H11 Cl O2
• Calculated formula: C9 H11 Cl O2
• SMILES: Cl[C@H]1[C@H]2C(=O)OC[C@H]2C=C[C@H]1C.Cl[C@@H]1[C@@H]2C(=O)OC[C@@H]2C=C[C@@H]1C
• 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: 8.2709 ± 0.0009 Å
• b: 12.1819 ± 0.0012 Å
• c: 8.7432 ± 0.0009 Å
• α: 90°
• β: 96.475 ± 0.002°
• γ: 90°
• Cell volume: 875.3 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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