Information card for entry 4122865

Structure parameters

• Formula: C34 H53 N O9
• Calculated formula: C34 H53 N O9
• SMILES: O1[C@@H]([C@H](/C=C\C=C/[C@H](OC(=O)N)[C@H]([C@@H](O)[C@@H](/C(=C/CCC1=O)C)C)C)C)C(=C\C=C\C[C@@]1(O)[C@H]([C@@H](OC(=O)C1)CC)C)\C.O
• 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: 8.7417 ± 0.0005 Å
• b: 18.3901 ± 0.0009 Å
• c: 21.568 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3467.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0284
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No