Information card for entry 4022428

Structure parameters

• Formula: C21 H28 O5
• Calculated formula: C21 H28 O5
• SMILES: C1(=O)CCC[C@H]2CC(=O)[C@]3([C@@H]([C@@]12C(=O)OC)CC[C@]1([C@@H]3CC(=O)C1)C)C.C1(=O)CCC[C@@H]2CC(=O)[C@@]3([C@H]([C@]12C(=O)OC)CC[C@@]1([C@H]3CC(=O)C1)C)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: 10.7329 ± 0.0007 Å
• b: 11.2582 ± 0.0008 Å
• c: 15.663 ± 0.0008 Å
• α: 90°
• β: 104.61 ± 0.005°
• γ: 90°
• Cell volume: 1831.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No