Information card for entry 4105023

Structure parameters

• Formula: C21 H30 O4
• Calculated formula: C21 H30 O4
• SMILES: C1CCC[C@H]2[C@H](C(C)(C)O)C=CC=C(CO)C3=C2[C@]21[C@H]3OC(C)(C)O2.C1CCC[C@@H]2[C@@H](C(C)(C)O)C=CC=C(CO)C3=C2[C@@]21[C@@H]3OC(C)(C)O2
• Title of publication: Understanding the Torquoselectivity in 8π-Electrocyclic Cascade Reactions: Synthesis of Fenestradienes versus Cyclooctatrienes
• Authors of publication: Catherine Hulot; Shadi Amiri; Gaëlle Blond; Peter R. Schreiner; Jean Suffert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 13387 - 13398
• a: 8.289 ± 0.0003 Å
• b: 21.1559 ± 0.0007 Å
• c: 10.7607 ± 0.0004 Å
• α: 90°
• β: 100.36 ± 0.002°
• γ: 90°
• Cell volume: 1856.25 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No