Information card for entry 4122864

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O=C1O[C@H]([C@@H]([C@](O)(C1)CC#C)C)CC
• Title of publication: Synthesis, molecular editing, and biological assessment of the potent cytotoxin leiodermatolide.
• Authors of publication: Mailhol, Damien; Willwacher, Jens; Kausch-Busies, Nina; Rubitski, Elizabeth E.; Sobol, Zhanna; Schuler, Maik; Lam, My-Hanh; Musto, Sylvia; Loganzo, Frank; Maderna, Andreas; Fürstner, Alois
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15719 - 15729
• a: 7.632 ± 0.0002 Å
• b: 7.9748 ± 0.0002 Å
• c: 17.8334 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1085.41 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.031
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No