Information card for entry 7151479

Structure parameters

• Formula: C23 H34 O4
• Calculated formula: C23 H34 O4
• SMILES: [C@@H]1(CCC[C@H]2CC(=C(C)C[C@@]12C)C)OC(=O)[C@]12OC(=O)[C@](C)(CC1)C2(C)C
• 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: 6.1489 ± 0.0009 Å
• b: 14.787 ± 0.002 Å
• c: 23.008 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1432
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No