Information card for entry 4127056

Structure parameters

• Formula: C19 H24 Br I O4
• Calculated formula: C19 H24 Br I O4
• SMILES: I/C=C/C(C)(C)[C@@H](OC(=O)C)c1cccc(OC(=O)C(C)(C)C)c1Br
• Title of publication: Unconventional fragment usage enables a concise total synthesis of (-)-callyspongiolide.
• Authors of publication: Manoni, Francesco; Rumo, Corentin; Li, Liubo; Harran, Patrick G.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 11.1563 ± 0.0005 Å
• b: 7.4956 ± 0.0003 Å
• c: 25.0848 ± 0.0011 Å
• α: 90°
• β: 97.112 ± 0.002°
• γ: 90°
• Cell volume: 2081.53 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No