Information card for entry 2003421

Structure parameters

• Formula: C17 H22 O3
• Calculated formula: C17 H22 O3
• SMILES: CC(=O)C1=C(C)[C@@H]2[C@@]3(C(=C1)C(C)(C)CC[C@@H]3OC2=O)C
• Title of publication: An Intramolecular Diels‒Alder Adduct in the Hydroxy-β-ionone Series
• Authors of publication: Abboud, K. A.; Malvestiti, I.; Boldea, L.; Walker, M. A.; Battiste, M. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 995 - 997
• a: 8.649 ± 0.001 Å
• b: 10.794 ± 0.001 Å
• c: 15.936 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1487.7 ± 0.3 ų
• Cell temperature: 293 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 significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No