Information card for entry 1503110

Structure parameters

• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: O(c1cc(cc(=O)c2c1CCC2)C(=O)OCC)CC(C)(C)CO
• Title of publication: Intramolecular Diels-Alder reactions of cyclopropenone ketals.
• Authors of publication: Patel, Paresma R.; Boger, Dale L.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3540 - 3543
• a: 7.4222 ± 0.0015 Å
• b: 9.2295 ± 0.0018 Å
• c: 13.544 ± 0.003 Å
• α: 85 ± 0.03°
• β: 74.87 ± 0.03°
• γ: 84.77 ± 0.03°
• Cell volume: 890 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1396
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No