Information card for entry 4022429

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: 8.4121 ± 0.0013 Å
• b: 18.727 ± 0.002 Å
• c: 24.832 ± 0.004 Å
• α: 93.628 ± 0.01°
• β: 99.77 ± 0.011°
• γ: 102.961 ± 0.009°
• Cell volume: 3735.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.181
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5406 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No