Information card for entry 4109836

Structure parameters

• Common name: C20H30O3
• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O([C@@H]1C=CC[C@@H]2[C@@H]1[C@@]1(C[C@@H]3[C@H](C2=O)COC([C@@H]3CC1)(C)C)C)C.O([C@H]1C=CC[C@H]2[C@H]1[C@]1(C[C@H]3[C@@H](C2=O)COC([C@H]3CC1)(C)C)C)C
• Title of publication: Mechanistic Studies of UV Assisted [4 + 2] Cycloadditions in Synthetic Efforts toward Vibsanin E
• Authors of publication: Joachim Nikolai; Øystein Loe; Paulina M. Dominiak; Oksana O. Gerlitz; Jochen Autschbach; Huw M. L. Davies
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 10763 - 10772
• a: 9.9385 ± 0.0004 Å
• b: 18.2555 ± 0.0007 Å
• c: 18.91 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3430.9 ± 0.2 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No