Information card for entry 4022433

Structure parameters

• Formula: C19 H26 O5
• Calculated formula: C19 H26 O5
• SMILES: O=C1CCC[C@@H]2CC(=O)[C@@]3([C@H]([C@]12C(=O)OC)CCC[C@H]3CC=O)C.O=C1CCC[C@H]2CC(=O)[C@]3([C@@H]([C@@]12C(=O)OC)CCC[C@@H]3CC=O)C
• Title of publication: Cascade Polycyclization: Exploration of a Convergent Route to Access Various Tricyclic and Tetracyclic Products Related to Sterols
• Authors of publication: Benoit Guay; Pierre Deslongchamps
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 6140 - 6148
• a: 17.11 ± 0.005 Å
• b: 7.807 ± 0.005 Å
• c: 27.288 ± 0.005 Å
• α: 90 ± 0.005°
• β: 104.952 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3522 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1736
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No