Information card for entry 7151478

Structure parameters

• Formula: C16 H26 O3
• Calculated formula: C16 H26 O3
• SMILES: C12(CCC[C@H]3[C@@H](C)C(=O)CC[C@@]13C)O[C@H](C)[C@@H](C)O2
• Title of publication: Investigation of the asymmetric ionic Diels?Alder reaction for the synthesis of cis-decalins
• Authors of publication: Anderson, James C.; Blake, Alexander J.; Graham, Jonathan P.; Wilson, Claire
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 16
• Pages of publication: 2877
• a: 5.9429 ± 0.001 Å
• b: 12.548 ± 0.002 Å
• c: 20.128 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1501 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No