Information card for entry 7155891

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: O=C1C[C@H]2[C@@H](C[C@@]31OC1=C(CC3)C[C@@H]3[C@H](C1)C3(C)C)C2(C)C
• Title of publication: Total synthesis of (–)-aritasone via the ultra-high pressure hetero-Diels-Alder dimerisation of (–)-pinocarvone
• Authors of publication: Uroos, Maliha; Pitt, Phillip; Harwood, Laurence Marius; Lewis, William; Blake, Alexander J.; Hayes, Christopher J. J
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 6.6086 ± 0.0003 Å
• b: 9.9529 ± 0.0005 Å
• c: 25.6799 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689.09 ± 0.14 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: 0.0607
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No