Information card for entry 4022435

Structure parameters

• Formula: C21 H28 O7
• Calculated formula: C21 H28 O7
• SMILES: C1(=O)CCC2([C@H]3CC(=O)[C@@]4([C@@H]([C@@]13C(=O)OC)CCC[C@H]4CC=O)C)OCCO2.C1(=O)CCC2([C@@H]3CC(=O)[C@]4([C@H]([C@]13C(=O)OC)CCC[C@@H]4CC=O)C)OCCO2
• 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: 9.836 Å
• b: 15.162 Å
• c: 25.822 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3851 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.156
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2403
• Weighted residual factors for all reflections included in the refinement: 0.3119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No