Information card for entry 1506571

Structure parameters

• Formula: C16 H26 O3
• Calculated formula: C16 H26 O3
• SMILES: [C@]1(CCC(=CC1)C)(C(=O)OC)[C@H](C1CCCCC1)O.[C@@]1(CCC(=CC1)C)(C(=O)OC)[C@@H](C1CCCCC1)O
• Title of publication: Highly diastereoselective Diels-Alder reactions of Baylis-Hillman adducts.
• Authors of publication: Aggarwal, Varinder K.; Patin, Amaury; Tisserand, Steve
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 13
• Pages of publication: 2555 - 2557
• a: 11.262 ± 0.002 Å
• b: 6.1691 ± 0.0012 Å
• c: 21.598 ± 0.004 Å
• α: 90°
• β: 96.62 ± 0.03°
• γ: 90°
• Cell volume: 1490.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No